Epiquinidine
PubChem CID: 94175
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| Compound Synonyms | Epiquinidine, 572-59-8, (9R)-6'-Methoxycinchonan-9-ol, 9-epi-Quinidine, 9-Epiquinidine, RN974X9U97, EINECS 209-340-6, EPIQUINIDINE [MI], GNF-Pf-180, (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol, ICQ-12, DTXSID40205835, Cinchonan-9-al, 6'-methoxy-, (9R)-, CINCHONAN-9-OL, 6'-METHOXY-, (9R)-, .beta.-Quinine, quinine sulfate, Epichinidin, UNII-RN974X9U97, Spectrum_000912, Spectrum2_001308, Spectrum3_000666, Spectrum4_000988, Spectrum5_001184, BSPBio_002331, KBioGR_001395, KBioSS_001392, DivK1c_000134, SPBio_001375, CHEMBL576997, SCHEMBL3868889, Epiquinidine, analytical standard, KBio1_000134, KBio2_001392, KBio2_003960, KBio2_006528, KBio3_001551, DTXCID70128326, NINDS_000134, AKOS040758204, CCG-212782, HY-W048510, IDI1_000134, NCGC00178702-01, DA-59539, SBI-0051502.P003, CS-0100827, NS00080053, G14044, AB01562941_01, EN300-22052632, BRD-K48278478-001-01-2, BRD-K48278478-065-03-3, BRD-K83041223-065-02-1, Q27288208, (R)-[(2R,4S,5R)-5-ETHENYL-1-AZABICYCLO[2.2.2]OCTAN-2-YL](6-METHOXYQUINOLIN-4-YL)METHANOL, 209-340-6 |
|---|---|
| Topological Polar Surface Area | 45.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LOUPRKONTZGTKE-AFHBHXEDSA-N |
| Fcsp3 | 0.45 |
| Logs | -2.526 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.61 |
| Compound Name | Epiquinidine |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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 |
| Defined Bond Stereocenter Count | 0.0 |
- 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 Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all