ISDA: 9TFG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVT

IUPAC Name: 6,7-dimethoxy-4-[4-[5-(phenylmethyl)pyrimidin-2-yl]piperazin-1-yl]quinoline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2cnc(N3CCN(c4ccnc5ccccc45)CC3)nc2)cc1

InChI: InChI=1S/C24H23N5/c1-2-6-19(7-3-1)16-20-17-26-24(27-18-20)29-14-12-28(13-15-29)23-10-11-25-22-9-5-4-8-21(22)23/h1-11,17-18H,12-16H2

InChI Key: WAKOZPNAOLNFFT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H27 N5 O2

Molecular weight: 441.525

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 8

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6,7-dimethoxy-4-[4-[5-(phenylmethyl)pyrimidin-2-yl]piperazin-1-yl]quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H27N5O2/c1-32-24-15-21-22(16-25(24)33-2)27-9-8-23(21)30-10-12-31(13-11-30)26-28-17-20(18-29-26)14-19-6-4-3-5-7-19/h3-9,15-18H,10-14H2,1-2H3
InChIKey	InChI	1.06	YPUNTOXETHOQDC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2nccc(N3CCN(CC3)c4ncc(Cc5ccccc5)cn4)c2cc1OC
SMILES	CACTVS	3.385	COc1cc2nccc(N3CCN(CC3)c4ncc(Cc5ccccc5)cn4)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2c(ccnc2cc1OC)N3CCN(CC3)c4ncc(cn4)Cc5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(ccnc2cc1OC)N3CCN(CC3)c4ncc(cn4)Cc5ccccc5