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Summary Geometry Related PDB entries

844

Summary

Name:	1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}piperazine
Formula:	C24 H27 N3 O3
Formal charge:	0
Formula weight:	405.489 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl}piperazine
OpenEye OEToolkits	1.9.2	1-[4-[5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1cc(cc(OC)c1OC)c2cc(cnc2)c3ccc(cc3)N4CCNCC4)C
InChI	InChI	1.03	InChI=1S/C24H27N3O3/c1-28-22-13-18(14-23(29-2)24(22)30-3)20-12-19(15-26-16-20)17-4-6-21(7-5-17)27-10-8-25-9-11-27/h4-7,12-16,25H,8-11H2,1-3H3
InChIKey	InChI	1.03	WFZZPLAPENBNIY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cc(OC)c1OC)c2cncc(c2)c3ccc(cc3)N4CCNCC4
SMILES	CACTVS	3.385	COc1cc(cc(OC)c1OC)c2cncc(c2)c3ccc(cc3)N4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COc1cc(cc(c1OC)OC)c2cc(cnc2)c3ccc(cc3)N4CCNCC4
SMILES	OpenEye OEToolkits	1.9.2	COc1cc(cc(c1OC)OC)c2cc(cnc2)c3ccc(cc3)N4CCNCC4

219140

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