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Summary Geometry Related PDB entries

3DN

Summary

Name:	3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-methylisoquinolin-1(2H)-one
Formula:	C24 H29 N3 O
Formal charge:	0
Formula weight:	375.507 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(4-{[4-(dimethylamino)piperidin-1-yl]methyl}phenyl)-5-methylisoquinolin-1(2H)-one
OpenEye OEToolkits	1.7.6	3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-5-methyl-2H-isoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCC(N(C)C)CC3)C
InChI	InChI	1.03	InChI=1S/C24H29N3O/c1-17-5-4-6-21-22(17)15-23(25-24(21)28)19-9-7-18(8-10-19)16-27-13-11-20(12-14-27)26(2)3/h4-10,15,20H,11-14,16H2,1-3H3,(H,25,28)
InChIKey	InChI	1.03	ZAVBKFISCRSHAT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C1CCN(CC1)Cc2ccc(cc2)C3=Cc4c(C)cccc4C(=O)N3
SMILES	CACTVS	3.385	CN(C)C1CCN(CC1)Cc2ccc(cc2)C3=Cc4c(C)cccc4C(=O)N3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCC(CC4)N(C)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCC(CC4)N(C)C

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