(R)-[(4S)-5-methyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
PubChem CID: 129627810
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| 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 | CCCNCC[C@H]6CC6[C@@H]cccncc6cccc6))))))))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Cinchona alkaloids |
| Scaffold Graph Node Level | C1CCC2C(CC3CC4CCN3CC4)CCNC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (R)-[(4S)-5-methyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H22N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 |
| Inchi Key | ZOZLJWFJLBUKKL-DCMVPRFGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cinchonidin |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cnc |
| Compound Name | (R)-[(4S)-5-methyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol |
| Exact Mass | 282.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 282.4 |
| 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/C18H22N2O/c1-12-11-20-9-7-13(12)10-17(20)18(21)15-6-8-19-16-5-3-2-4-14(15)16/h2-6,8,12-13,17-18,21H,7,9-11H2,1H3/t12?,13-,17?,18+/m0/s1 |
| Smiles | CC1CN2CC[C@H]1CC2[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 Cinchona Calisaya (Plant) Rel Props:Reference:ISBN:9789327275590