Hydroquinidine
PubChem CID: 91503
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| Compound Synonyms | hydroquinidine, 1435-55-8, Dihydroquinidine, Hydroconquinine, Hydroconchinine, Dihydroquinine, (+)-Dihydroquinidine, (9S)-10,11-Dihydro-6'-methoxycinchonan-9-ol, 8P68XPY4HG, Dihydrochinidin, 10,11-Dihydroquinidine, MFCD00135599, (1S)-((2R,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol, Cinchonan-9-ol, 10,11-dihydro-6'-methoxy-, (9S)-, (S)-((1S,2R,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol, EINECS 215-862-5, GNF-Pf-2067, UNII-8P68XPY4HG, (S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol, (+)-hydroquinidine, Hydroquinidine, 95%, Hydroquinidine (Standard), HYDROQUINIDINE [MI], SCHEMBL308961, (8R,9S)-10,11-Dihydro-6'-methoxy-9-cinchonanol, CHEMBL531472, MEGxp0_001892, HYDROQUINIDINE [WHO-DD], ACon1_001481, HY-B0997R, DTXSID50862110, LJOQGZACKSYWCH-LHHVKLHASA-N, s4648, s4658, AKOS025146503, CCG-267773, CCG-267774, DB15300, FD40784, NSC 757410, NCGC00180461-01, NCGC00180461-02, NCGC00385753-01, (+)-Dihydroquinidine, analytical standard, AS-16052, NS00004163, NS00080711, Q5276449, BRD-K98182306-001-01-3, (S)-((2R,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol |
|---|---|
| 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 | CC[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 | 432.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 |
| Inchi Key | LJOQGZACKSYWCH-LHHVKLHASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | dihydroquinidine, dihydroquinine, hydroquinidine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cOC, cnc |
| Compound Name | Hydroquinidine |
| Exact Mass | 326.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| 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 |
| Inchi | InChI=1S/C20H26N2O2/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/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 |
| Smiles | CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O |
| 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:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Cinchona Officinalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Cinchona Pubescens (Plant) Rel Props:Reference:ISBN:9788185042114