General Information of the Compound
| Compound ID |
CP0896987
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
endo-8-[6-(N-(3-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-2,2-dimethylpropyl)-N,N-dimethylamino)hexyl]-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C42H57Br2N3O5
|
||||||||||||||||||
| Molecular Weight |
843.742
|
||||||||||||||||||
| Canonical SMILES |
CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C42H57N3O5.2BrH/c1-42(2,28-43-39(47)35-19-13-17-31-18-14-20-36(38(31)35)40(43)48)29-44(3,4)23-11-6-7-12-24-45(5)32-21-22-33(45)26-34(25-32)50-41(49)37(27-46)30-15-9-8-10-16-30;;/h8-10,13-20,32-34,37,46H,6-7,11-12,21-29H2,1-5H3;2*1H/q+2;;/p-2/t32-,33-,34?,37?,45?;;/m1../s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VCZGDSFNEDWIAL-RISDWVQHSA-L
|
||||||||||||||||||
| 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 | |||||||||||||||||||
| PubChem 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
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
Protein ID: PT01516, Muscarinic acetylcholine receptor M5