Epiquinine
PubChem CID: 10448938
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| Compound Synonyms | Epiquinine, 9-Epiquinine, 572-60-1, 9-epi Quinine, EPIQUININE [MI], EINECS 209-341-1, 4M9989F55E, (S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol, 72402-51-8, (S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol, Cinchonan-9-ol, 6'-methoxy-, (8alpha,9S)-, CINCHONAN-9-OL, 6'-METHOXY-, (8.ALPHA.,9S)-, 4-[(S)-[(2S,4R,5R)-5-Vinyl-1-azabicyclo[2.2.2]octane-2-yl]hydroxymethyl]-6-methoxyquinoline, Epichinin, (8alpha,9S)-6'-Methoxycinchonan-9-ol, Epiquinine, 9-Epiquinine, , UNII-4M9989F55E, (S)-((2S,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-(6-methoxyquinolin-4-yl)methanol, SCHEMBL454393, Epiquinine, analytical standard, CHEBI:94816, DTXSID601269906, PD070333, NS00079793, EN300-366944, BRD-K99257182-310-01-6, BRD-K99257182-311-01-4, Q27166581, Cinchonan-9-ol, 6a(2)-methoxy-, (8I+/-,9S)-(A+/-)-, Rel-(1S)-(6-methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol, (S)-[(2S,4S,5R)-5-ETHENYL-1-AZABICYCLO[2.2.2]OCTAN-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 | 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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 |
| Inchi Key | LOUPRKONTZGTKE-FEBSWUBLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 9-epiquinine, epiquinine |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C, CO, cOC, cnc |
| Compound Name | Epiquinine |
| 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 |
| Lipinski Rule Of 5 | True |
| 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 |
| 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:9788185042053