ISDA: 9T9E

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JUQ

IUPAC Name: ~{N}2-[3-(dimethylamino)propyl]-7-ethoxy-~{N}4-[1-(phenylmethyl)piperidin-4-yl]quinoline-2,4-diamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CN2CCC(Nc3ccnc4ccccc34)CC2)cc1

InChI: InChI=1S/C21H23N3/c1-2-6-17(7-3-1)16-24-14-11-18(12-15-24)23-21-10-13-22-20-9-5-4-8-19(20)21/h1-10,13,18H,11-12,14-16H2,(H,22,23)

InChI Key: WFDAWWVVTMPHRE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C28 H39 N5 O

Molecular weight: 461.642

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 14

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}2-[3-(dimethylamino)propyl]-7-ethoxy-~{N}4-[1-(phenylmethyl)piperidin-4-yl]quinoline-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H39N5O/c1-4-34-24-11-12-25-26(19-24)31-28(29-15-8-16-32(2)3)20-27(25)30-23-13-17-33(18-14-23)21-22-9-6-5-7-10-22/h5-7,9-12,19-20,23H,4,8,13-18,21H2,1-3H3,(H2,29,30,31)
InChIKey	InChI	1.06	ITVSGMMVSBZECQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc2c(NC3CCN(CC3)Cc4ccccc4)cc(NCCCN(C)C)nc2c1
SMILES	CACTVS	3.385	CCOc1ccc2c(NC3CCN(CC3)Cc4ccccc4)cc(NCCCN(C)C)nc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1ccc2c(c1)nc(cc2NC3CCN(CC3)Cc4ccccc4)NCCCN(C)C
SMILES	OpenEye OEToolkits	2.0.7	CCOc1ccc2c(c1)nc(cc2NC3CCN(CC3)Cc4ccccc4)NCCCN(C)C

Chemical Database Mapping

Database	Reference ID
PubChem	178273428