Quinidine
PubChem CID: 441074
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | quinidine, 56-54-2, (+)-Quinidine, Conquinine, Pitayine, Chinidin, Conchinin, Quinidex, (8R,9S)-Quinidine, (9S)-6'-Methoxycinchonan-9-ol, beta-Quinine, Kinidin, Conchinine, Cin-Quin, beta-Quinidine, chinidinum, quinidina, Quinicardine, Quinora, Cinchonan-9-ol, 6'-methoxy-, (9S)-, Chinidine, (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol, CHEBI:28593, alpha-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol, .beta.-Quinidine, UNII-ITX08688JL, Quinaglute, CCRIS 672, Quiniduran, Auriquin, HSDB 225, ITX08688JL, DTXSID4023549, Quinidine sulfate, NCI-C56246, EINECS 200-279-0, MFCD00135581, 6-Methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol, CHEMBL1294, (1S)-(6-Methoxyquinolin-4-yl)((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol, DTXCID70819883, TCMDC-131239, Quinidine (>85%), alpha-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol (9S)-, (9S)-6-Methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol, (S)-(6-methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol, (3'.alpha., 9S)-6'-Methoxycinchonan-9-ol, QUINIDINE (MART.), QUINIDINE [MART.], (R)-(6-methoxyquinolin-4-yl)((3S,4R,7S)-3-vinylquinuclidin-7-yl)methanol, Quinidine anhydrous, (S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol, (S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol, (S)-(6-methoxyquinolin-4-yl)((1S,2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol, (S)-[(4S,5R,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol, CAS-56-54-2, Chinidin [German], (S)-((2S,4S,5R)-5-ETHENYL-1-AZABICYCLO(2.2.2)OCT-2-YL)(6-METHOXYQUINOLIN-4-YL)METHANOL, SMR000857275, Quinidine [BAN:NF], Quinidine (may contain up to 15% of dihydroquinidine), Quinindine, (8R,9S)-6'-Methoxycinchonan-9-ol, (S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo(2.2.2)oct-2-yl)-methanol, (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol, NCGC00159499-02, QDN, Quinidine, anhydrous, NSC10004, QUINIDINE [MI], QUINIDINE [HSDB], Prestwick3_000280, QUINIDINE [VANDF], bmse000511, Epitope ID:141803, QUINIDINE [WHO-DD], SCHEMBL15943, BSPBio_000160, MLS001335913, MLS001335914, MLS002548869, BPBio1_000176, GTPL2342, SCHEMBL17537608, HY-B1751H, HY-B1751R, LOUPRKONTZGTKE-LHHVKLHASA-N, HMS2234L10, HMS3259O09, NCI-C56426, HY-B1751, Tox21_111720, Tox21_201110, 6-methoxy--(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol, BDBM50121975, AKOS015920101, Tox21_111720_1, CCG-256507, CS-7812, DB00908, FM27376, NC00478, SDCCGMLS-0066600.P001, NCGC00091231-01, NCGC00091231-02, NCGC00091231-03, NCGC00091231-04, NCGC00091231-18, NCGC00091231-29, NCGC00258662-01, AS-30538, DA-77296, QUININE SULFATE IMPURITY A [WHO-IP], AB00514657, CS-1053369, NS00098768, Quinidine (15% dihydroquinidine) (Standard), QUININE BISULFATE IMPURITY A [WHO-IP], EN300-305202, AB01562940_01, QUININE SULFATE IMPURITY A [EP IMPURITY], AE-508/21131014, CINCHONAN-9-0L, 6'-METHOXY-, (95)-, Q412496, BRD-K59632282-052-01-5, BRD-K59632282-052-02-3, BRD-K59632282-052-03-1, BRD-K70799801-311-02-7, QUININE HYDROCHLORIDE IMPURITY A [EP IMPURITY], Quinidine, crystallized, >=98.0% (dried material, NT), Z1741976976, 6-Methoxy-?-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol, QUININE BISULFATE HEPTAHYDRATE IMPURITY A [WHO-IP], (9S)-6'-Methoxycinchonan-9-ol, (+)-Quinidine, (8R,9S)-Quinidine, 6'-METHOXY-ALPHA-(5-VINYL-2-QUINUCLIDINYL)-4-QUINOLINEMETHONOL, 200-279-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2CC1CC2CCC1CC2 |
| Deep Smiles | C=C[C@H]CNCC[C@H]6C[C@@H]6[C@H]cccncc6ccOC))cc6))))))))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Cinchona alkaloids |
| Scaffold Graph Node Level | C1CCC2C(CC3CC4CCN3CC4)CCNC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q9Y6L6, P08684, P11712, P05181, P10635, P20813, P04798, P24462, P05177, P10632, O76082, Q92887, O95342, P08183, Q12809, Q9H015, O15245, P46721, O15244, Q14524, O00180, P02768, Q9NY46, P10633, P10634, P12938, Q64680, P15389, P21447, P06795, n.a., P05227, P22460, Q63881, P16473, Q9NUW8, P00352, P00811, P37231, P0A0J7, P33261, Q9Z0E8, O08966, Q63089, Q6PSM0, Q9R0W2, O35913, P46720, Q16236, Q99700, P43220, O94956, Q9NPD5, P06276, P81908, Q96FL8, O35505, Q13936, P22002, O60840, O15438, O15439, Q9NPC2, Q9ES08, Q9Y6A2 |
| Iupac Name | (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol |
| Prediction Hob | 1.0 |
| Class | Cinchona alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT212, NPT110, NPT98, NPT668, NPT2856, NPT3839, NPT613, NPT210, NPT50, NPT94, NPT109, NPT439, NPT4037, NPT2691, NPT1028 |
| Xlogp | 2.9 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LOUPRKONTZGTKE-LHHVKLHASA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.45 |
| Logs | -2.277 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.926 |
| Synonyms | (+)-Quinidine, (8R,9S)-Quinidine, (R)-(6-Methoxyquinolin-4-yl)((3S,4R,7S)-3-vinylquinuclidin-7-yl)methanol, (S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol, (S)-(6-Methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol, 6-Methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol, alpha-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol, beta-Quinine, Chinidin, Chinidinum, CIN-quin, Conchinin, Conquinine, Kinidin, Pitayine, Quinidina, 6-Methoxy-a-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol, 6-Methoxy-α-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol, a-(6-Methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol, Α-(6-methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol, b-Quinine, Β-quinine, Quinidine sulfate, Quincardine, Sulfate, quinidine, Apo-quinidine, Apotex brand OF quinidine sulfate, Fawns and mcallan brand OF quinidine sulfate, Apo quinidine, Quinidex, Quinora, Robins brand OF quinidine sulfate, Adaquin, Nelson brand OF quinidine sulfate, quinidine |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C, CO, cOC, cnc |
| Compound Name | Quinidine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.184 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.829811733333334 |
| Inchi | InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 |
| Smiles | COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cinchona alkaloids |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cinchona Hybrida (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Cinchona Officinalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Cinchona Pubescens (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Phormium Tenax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:ISBN:9788185042053