General Information of the Compound
| Compound ID |
CP0184457
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(6R,12aR)-6-Benzo[1,3]dioxol-5-yl-2-{(R)-1-[2-(1H-imidazol-2-yl)-ethyl]-pyrrolidin-3-yl}-2,3,6,7,12,12a-hexahydro-pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H30N6O4
|
||||||||||||||||||
| Molecular Weight |
538.608
|
||||||||||||||||||
| Canonical SMILES |
O=C1CN([C@@H]2CCN(CCc3ncc[nH]3)C2)C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](N12)c1ccc2OCOc2c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H30N6O4/c37-27-16-35(19-7-11-34(15-19)12-8-26-31-9-10-32-26)30(38)23-14-21-20-3-1-2-4-22(20)33-28(21)29(36(23)27)18-5-6-24-25(13-18)40-17-39-24/h1-6,9-10,13,19,23,29,33H,7-8,11-12,14-17H2,(H,31,32)/t19-,23-,29-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YTJGKYQHLWOFEC-XGBAOLAVSA-N
|
||||||||||||||||||
| 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 | |||||||||||||||||||
| 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