ISDA: 9T9H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JUP

IUPAC Name: 7-ethoxy-2-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]-~{N}-[1-(phenylmethyl)piperidin-4-yl]quinolin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CNC2CCN(c3cc(NC4CCN(Cc5ccccc5)CC4)c4ccccc4n3)CC2)cc1

InChI: InChI=1S/C33H39N5/c1-3-9-26(10-4-1)24-34-28-17-21-38(22-18-28)33-23-32(30-13-7-8-14-31(30)36-33)35-29-15-19-37(20-16-29)25-27-11-5-2-6-12-27/h1-14,23,28-29,34H,15-22,24-25H2,(H,35,36)

InChI Key: JXHPLSSKQTWSKL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C36 H45 N5 O2

Molecular weight: 579.775

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 13

Heavy Atoms: 43

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-ethoxy-2-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]-~{N}-[1-(phenylmethyl)piperidin-4-yl]quinolin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C36H45N5O2/c1-3-43-32-13-14-33-34(23-32)39-36(41-21-17-29(18-22-41)37-25-27-9-11-31(42-2)12-10-27)24-35(33)38-30-15-19-40(20-16-30)26-28-7-5-4-6-8-28/h4-14,23-24,29-30,37H,3,15-22,25-26H2,1-2H3,(H,38,39)
InChIKey	InChI	1.06	QKLKZVGZDLOCOT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc2c(NC3CCN(CC3)Cc4ccccc4)cc(nc2c1)N5CCC(CC5)NCc6ccc(OC)cc6
SMILES	CACTVS	3.385	CCOc1ccc2c(NC3CCN(CC3)Cc4ccccc4)cc(nc2c1)N5CCC(CC5)NCc6ccc(OC)cc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1ccc2c(c1)nc(cc2NC3CCN(CC3)Cc4ccccc4)N5CCC(CC5)NCc6ccc(cc6)OC
SMILES	OpenEye OEToolkits	2.0.7	CCOc1ccc2c(c1)nc(cc2NC3CCN(CC3)Cc4ccccc4)N5CCC(CC5)NCc6ccc(cc6)OC

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