General Information of the Compound
| Compound ID |
CP0542873
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,7E,8S,8aS)-2-acetyl-3-benzyl-7-[(4-hydroxyphenyl)methylidene]-8-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-6-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H30N2O6
|
||||||||||||||||||
| Molecular Weight |
526.589
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(cc2OCOc12)[C@@H]1[C@H]2CN([C@@H](Cc3ccccc3)CN2C(=O)\C1=C\c1ccc(O)cc1)C(C)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H30N2O6/c1-19(34)32-17-26-29(22-14-27(37-2)30-28(15-22)38-18-39-30)25(13-21-8-10-24(35)11-9-21)31(36)33(26)16-23(32)12-20-6-4-3-5-7-20/h3-11,13-15,23,26,29,35H,12,16-18H2,1-2H3/b25-13+/t23-,26+,29-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
IYJRJPRFXWCDJW-MKKQBZRBSA-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 | |||||||||||||||||||
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