Cinchonidine
PubChem CID: 101744
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| Compound Synonyms | CINCHONIDINE, 485-71-2, (-)-Cinchonidine, Cinchovatine, (8S,9R)-Cinchonidine, Cinchovatine-, alpha-Quinidine, MFCD00006783, (8-alpha,9R)-Cinchonan-9-ol, UNII-1U622LRA8Z, Cinchonan-9-ol, (8.alpha.,9R)-, (8S,9R)-cinchonan-9-ol, (8alpha,9R)Cinchonan-9-ol, L-Cinchonidine, 1U622LRA8Z, CHEBI:3703, NSC 5364, NSC-5364, EINECS 207-622-3, CINCHONIDINE [MI], CINCHONIDINE [WHO-DD], CINCHONIDINE [WHO-IP], TCMDC-123934, AI3-15317, (8alpha,9R)-Cinchonan-9-ol, 485-71-2 (free base), DTXSID60883396, Cinchonan-9-ol, (8alpha,9R)-, 2-Quinuclidinemethanol, alpha-4-quinolyl-5-vinyl-, (R)-quinolin-4-yl((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol, .alpha.-Quinidine, Cinchonan-9-ol, (8-alpha,9R)-, Cinchonan-9-ol, (8a alpha,9R)-, (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol, QUININE SULFATE IMPURITY B [WHO-IP], QUININE BISULFATE IMPURITY B [WHO-IP], QUININE SULFATE IMPURITY B [EP IMPURITY], (R)-[(4S,5S,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-quinolin-4-ylmethanol, QUININE HYDROCHLORIDE IMPURITY B [EP IMPURITY], QUININE BISULFATE HEPTAHYDRATE IMPURITY B [WHO-IP], (R)-4-quinolyl-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol, nchem.180-comp1b, (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol, (R)-((2S,4S,5R)-5-ETHENYL-1-AZABICYCLO(2.2.2)OCT-2-YL)(QUINOLIN-4-YL)METHANOL [WHO-IP], Cinchonan-9-ol, (8a,9R)-, QUININE SULFATE IMPURITY B (EP IMPURITY), SR-05000001575, 2-Quinuclidinemethanol, .alpha.-4-quinolyl-5-vinyl-, QUININE HYDROCHLORIDE IMPURITY B (EP IMPURITY), cinchonidine sulfate(2:1), (8a,9R)-Cinchonan-9-ol, 9CI, -Quinidine, ((4s)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)(quinolin-4-yl)methanol, (-)cinchonidine, [(4s)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol, , A-Quinidine, (R)-((2S,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-quinolin-4-ylmethanol, (R)-((4S,5S,7S)-5-Ethenyl-1-azabicyclo(2.2.2)octan-7-yl)-quinolin-4-ylmethanol, (-) cinchonidine, Cinchonidine,(S), Prestwick_66, Cinchonidine, 96%, Spectrum_001165, Cinchonidine (Standard), 524-61-8, Prestwick3_000606, Spectrum2_000719, Spectrum3_001745, Spectrum4_001173, Spectrum5_002073, (8a,9R)-Cinchonan-9-ol, BSPBio_000512, BSPBio_003450, KBioGR_001805, KBioSS_001645, MLS002153905, DivK1c_000501, SCHEMBL159532, SPECTRUM1500839, SPBio_000937, BPBio1_000564, CHEMBL533841, cinchonidine, (1beta,3alpha,4beta,8alpha,9R)-isomer, Quinine hydrochloride impurity B, HMS501J03, HY-N0173R, KBio1_000501, KBio2_001645, KBio2_004213, KBio2_006781, KBio3_002670, QUININE SULFATE IMPURITY B, NINDS_000501, DTXCID801022930, HMS1921K14, HMS2092M14, HMS2096J14, HMS2235F22, Pharmakon1600-01500839, 118-10-5, HY-N0173, QUININE BISULFATE IMPURITY B, STR04708, CCG-36455, CCG-37735, NSC757800, (-)-Cinchonidine, analytical standard, AKOS016008633, FC20442, NSC-757800, SDCCGMLS-0066969.P001, IDI1_000501, NCGC00178057-01, NCGC00178057-02, NCGC00262526-04, NCGC00262526-10, Cinchonan-9-ol, (8-alpha,9R)-(9CI), SMR001233254, SBI-0051617.P002, CS-0007887, NS00100765, EN300-708682, F15420, AB00052182_03, QUININE BISULFATE HEPTAHYDRATE IMPURITY B, Q412713, SR-05000001575-1, SR-05000001575-6, SR-05000001575-7, SR-05000001575-8, BRD-K17661460-001-03-2, BRD-K17661460-001-04-0, BRD-K39079086-001-05-0, BRD-K39079086-001-06-8, BRD-K39079086-001-07-6, Cinchonidine, purum, >=98.0% (dried material, NT), Z1954806302, (8a,9R)-Cinchonidine, Cinchovatine, (8a,9R)-Cinchonan-9-ol, (-)-Cinchonidine, 99% (total base), may cont. up to 5% quinine, (1R)-quinolin-4-yl((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol, (R)-quinolin-4-yl((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol, (R)-((2S,4S,5R)-5-ETHENYL-1-AZABICYCLO(2.2.2)OCT-2-YL)(QUINOLIN-4-YL)METHANOL, (R)-[(1R,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol, (S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol, 207-622-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.4 |
| 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]cccncc6cccc6))))))))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Cinchona alkaloids |
| Scaffold Graph Node Level | C1CCC2C(CC3CC4CCN3CC4)CCNC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P00811, P83916, Q9UNA4, O42275, P81908, n.a., Q9NUW8, Q9NPD5, Q9Y6L6, P11166, O97467, O61059, P0DTD1 |
| Iupac Name | (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KMPWYEUPVWOPIM-KODHJQJWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4210526315789473 |
| Logs | -2.939 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.518 |
| Synonyms | cinchonidine |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C, CO, cnc |
| Compound Name | Cinchonidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 294.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.492031236363637 |
| Inchi | InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 |
| Smiles | C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Reference:ISBN:9788185042084