T40

5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one

Created: 2014-07-28
Last modified:  2015-07-07

Find related ligands:

Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count51
Aromatic Bond Count12
2D diagram of T40

Chemical Component Summary

Name5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
Systematic Name (OpenEye OEToolkits)5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
FormulaC21 H23 N3 O
Molecular Weight333.427
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCNCC3)C
SMILESCACTVS3.385Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCNCC4)cc3
SMILESOpenEye OEToolkits1.7.6Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCNCC4
Canonical SMILESCACTVS3.385 Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCNCC4)cc3
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCNCC4
InChIInChI1.03 InChI=1S/C21H23N3O/c1-15-3-2-4-18-19(15)13-20(23-21(18)25)17-7-5-16(6-8-17)14-24-11-9-22-10-12-24/h2-8,13,22H,9-12,14H2,1H3,(H,23,25)
InChIKeyInChI1.03 ZZCWXOKQTXSKMI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3764967
PubChem 71737385
ChEMBL CHEMBL3764967