ISDA: 9T9I

A1JUS
EDO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JUS

IUPAC Name: 7-ethoxy-2-[4-[[4-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]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(CN2CCC(Nc3cc(N4CCC(NCc5ccc(OCc6c[nH]nn6)cc5)CC4)nc4ccccc34)CC2)cc1

InChI: InChI=1S/C36H42N8O/c1-2-6-28(7-3-1)25-43-18-14-30(15-19-43)39-35-22-36(40-34-9-5-4-8-33(34)35)44-20-16-29(17-21-44)37-23-27-10-12-32(13-11-27)45-26-31-24-38-42-41-31/h1-13,22,24,29-30,37H,14-21,23,25-26H2,(H,39,40)(H,38,41,42)

InChI Key: JVTYGPTUJZTQEJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C41 H52 N8 O3

Molecular weight: 704.903

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 2

Rotatable Bonds: 18

Heavy Atoms: 52

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-ethoxy-2-[4-[[4-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]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/C41H52N8O3/c1-3-51-37-13-14-38-39(25-37)44-41(26-40(38)43-34-15-19-47(20-16-34)28-32-7-5-4-6-8-32)48-21-17-33(18-22-48)42-27-31-9-11-36(12-10-31)52-30-35-29-49(46-45-35)23-24-50-2/h4-14,25-26,29,33-34,42H,3,15-24,27-28,30H2,1-2H3,(H,43,44)
InChIKey	InChI	1.06	VOPXBILLALCUTE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc2c(NC3CCN(CC3)Cc4ccccc4)cc(nc2c1)N5CCC(CC5)NCc6ccc(OCc7cn(CCOC)nn7)cc6
SMILES	CACTVS	3.385	CCOc1ccc2c(NC3CCN(CC3)Cc4ccccc4)cc(nc2c1)N5CCC(CC5)NCc6ccc(OCc7cn(CCOC)nn7)cc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1ccc2c(c1)nc(cc2NC3CCN(CC3)Cc4ccccc4)N5CCC(CC5)NCc6ccc(cc6)OCc7cn(nn7)CCOC
SMILES	OpenEye OEToolkits	2.0.7	CCOc1ccc2c(c1)nc(cc2NC3CCN(CC3)Cc4ccccc4)N5CCC(CC5)NCc6ccc(cc6)OCc7cn(nn7)CCOC

Chemical Database Mapping

Database	Reference ID
PubChem	178273432

Feedback Form