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Summary Geometry Related PDB entries

T40

Summary

Name:	5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
Formula:	C21 H23 N3 O
Formal charge:	0
Formula weight:	333.427 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
OpenEye OEToolkits	1.7.6	5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCNCC3)C
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	ZZCWXOKQTXSKMI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCNCC4)cc3
SMILES	CACTVS	3.385	Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCNCC4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCNCC4
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCNCC4

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PDB entries from 2024-07-17

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