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Summary Geometry Related PDB entries

RMZ

Summary

Name:	(3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
Synonyms:	3-(2-(4-(3,4-Dimethylphenyl)piperazin-1-yl)ethyl)isoindolin-1-one
Formula:	C22 H27 N3 O
Formal charge:	0
Formula weight:	349.469 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H27N3O/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21/h3-8,15,21H,9-14H2,1-2H3,(H,23,26)/t21-/m0/s1
InChIKey	InChI	1.03	WQEPZBNLBWDIRZ-NRFANRHFSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1C)N2CCN(CC[C@@H]3NC(=O)c4ccccc34)CC2
SMILES	CACTVS	3.385	Cc1ccc(cc1C)N2CCN(CC[CH]3NC(=O)c4ccccc34)CC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C)N2CCN(CC2)CC[C@H]3c4ccccc4C(=O)N3
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C)N2CCN(CC2)CCC3c4ccccc4C(=O)N3

226707

数据于2024-10-30公开中

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