General Information of the Compound
| Compound ID |
CP0895525
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-(2-cyano-2,2-diphenylethyl)-8-(2-hydroxyethyl)-8-methyl-8-azoniabicyclo[3.2.1]octane bromide
Show/Hide
|
||||||||||||||||||
| Formula |
C25H31BrN2O
|
||||||||||||||||||
| Molecular Weight |
455.44
|
||||||||||||||||||
| Canonical SMILES |
C[N+]1(CCO)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C25H31N2O.BrH/c1-27(14-15-28)23-12-13-24(27)17-20(16-23)18-25(19-26,21-8-4-2-5-9-21)22-10-6-3-7-11-22;/h2-11,20,23-24,28H,12-18H2,1H3;1H/q+1;/p-1/t20-,23+,24-,27?;
Show/Hide
|
||||||||||||||||||
| InChIKey |
PTQXFWGMBXUWMO-JUUNKEJTSA-M
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound