Compound QI9
Identifiers
- Canonical SMILES:
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1
- IUPAC name:
(3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol
- 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
- InChiKey:
LOUPRKONTZGTKE-WZBLMQSHSA-N
- SMARTS:
[#6]-[#8]-[#6]1:[#6]:[#6]:[#6]2:[#7]:[#6]:[#6]:[#6](-[#6@@H](-[#8])-[#6@@H]3-[#6]-[#6@@H]4-[#6]-[#6]-[#7@]-3-[#6]-[#6@@H]-4-[#6]=[#6]):[#6]:2:[#6]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
3034034
CHEMBL170
QI9
DB00468
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 324.18 g/mol | |||
| HBA | 4 | |||
| HBD | 1 | |||
| HBA + HBD | ||||
| AlogP | 3.17 | |||
| TPSA | 45.59 | |||
| RB | 4 |