Hydrocinchonine, (+)-
PubChem CID: 11630759
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| Compound Synonyms | Hydrocinchonine, 485-65-4, (1S)-((2R,4S,5R)-5-Ethylquinuclidin-2-yl)(quinolin-4-yl)methanol, Dihydrocinchonine, (+)-hydrocinchonine, (+)-Dihydrocinchonine, Pseudocinchonine, ZPF9J31NM8, CINCONIFINE, TCMDC-125880, 10,11-dihydrocinchonine, EINECS 207-621-8, HYDROCINCHONINE [MI], (9S)-10,11-Dihydrocinchonan-9-ol, HYDROCINCHONINE, (+)-, Cinchonan-9-ol, 10,11-dihydro-, (9S)-, DTXSID30878431, (S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol, UNII-ZPF9J31NM8, SCHEMBL192607, CHEMBL548921, CHEBI:174145, WFJNHVWTKZUUTR-QAMTZSDWSA-N, DTXCID601016478, AKOS016009488, HY-W035709, AC-30195, AS-81114, DA-64314, (+)-Dihydrocinchonine, analytical standard, CS-0091387, NS00041515, T72514, Q27295839, Hydrocinchonine, >=95.0% (sum of enantiomers, HPLC), (S)-((2R,4S,5R)-5-ethylquinuclidin-2-yl)(quinolin-4-yl)methanol, (S)-(Quinoline-4-yl)[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octane-2-yl]methanol, (S)-[(2R,4S,5R)-5-ETHYL-1-AZABICYCLO[2.2.2]OCTAN-2-YL](QUINOLIN-4-YL)METHANOL, 207-621-8 |
|---|---|
| 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 | CC[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 | 388.0 |
| 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]-quinolin-4-ylmethanol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 |
| Inchi Key | WFJNHVWTKZUUTR-QAMTZSDWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | dihydrocinchonine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cnc |
| Compound Name | Hydrocinchonine, (+)- |
| Exact Mass | 296.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| 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/C19H24N2O/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/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3/t13-,14-,18+,19-/m0/s1 |
| Smiles | CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)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 Neonauclea Purpurea (Plant) Rel Props:Reference:ISBN:9788172361792