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Summary Geometry Related PDB entries

A1CLD

Summary

Name:	7,8-dimethyl-1'-[(pyridin-2-yl)methyl]spiro[[1]benzopyran-2,4'-piperidin]-4(3H)-one
Formula:	C21 H24 N2 O2
Formal charge:	0
Formula weight:	336.427 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	7,8-dimethyl-1'-[(pyridin-2-yl)methyl]spiro[[1]benzopyran-2,4'-piperidin]-4(3H)-one
OpenEye OEToolkits	3.1.0.0	7,8-dimethyl-1'-(pyridin-2-ylmethyl)spiro[3~{H}-chromene-2,4'-piperidine]-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1ccc2c(OC3(CCN(CC3)Cc3ccccn3)CC2=O)c1C
InChI	InChI	1.06	InChI=1S/C21H24N2O2/c1-15-6-7-18-19(24)13-21(25-20(18)16(15)2)8-11-23(12-9-21)14-17-5-3-4-10-22-17/h3-7,10H,8-9,11-14H2,1-2H3
InChIKey	InChI	1.06	ZJGZEFXFZOGTNZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2C(=O)CC3(CCN(CC3)Cc4ccccn4)Oc2c1C
SMILES	CACTVS	3.385	Cc1ccc2C(=O)CC3(CCN(CC3)Cc4ccccn4)Oc2c1C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc2c(c1C)OC3(CCN(CC3)Cc4ccccn4)CC2=O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc2c(c1C)OC3(CCN(CC3)Cc4ccccn4)CC2=O

250835

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