General Information of the Compound
| Compound ID |
CP0098457
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(6R,12aR)-6-Benzo[1,3]dioxol-5-yl-2-[(R)-1-(3-methoxy-propyl)-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 |
C29H32N4O5
|
||||||||||||||||||
| Molecular Weight |
516.598
|
||||||||||||||||||
| Canonical SMILES |
COCCCN1CC[C@H](C1)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3OCOc3c2)C1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H32N4O5/c1-36-12-4-10-31-11-9-19(15-31)32-16-26(34)33-23(29(32)35)14-21-20-5-2-3-6-22(20)30-27(21)28(33)18-7-8-24-25(13-18)38-17-37-24/h2-3,5-8,13,19,23,28,30H,4,9-12,14-17H2,1H3/t19-,23-,28-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VXZDVXAFPJEYHJ-RRBBIIPZSA-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