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Summary Geometry Related PDB entries

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Summary

Name:	2-(3-chlorophenyl)-N-[6-(dimethylamino)isoquinolin-4-yl]acetamide
Formula:	C19 H18 Cl N3 O
Formal charge:	0
Formula weight:	339.819 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(3-chlorophenyl)-N-[6-(dimethylamino)isoquinolin-4-yl]acetamide
OpenEye OEToolkits	2.0.7	2-(3-chlorophenyl)-~{N}-[6-(dimethylamino)isoquinolin-4-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)N(C)C
InChI	InChI	1.06	InChI=1S/C19H18ClN3O/c1-23(2)16-7-6-14-11-21-12-18(17(14)10-16)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24)
InChIKey	InChI	1.06	YDRXFINTBCAEPL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
SMILES	CACTVS	3.385	CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl

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