ISDA: 12AE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DA4

IUPAC Name: 2-(dimethylamino)ethyl {(5P)-1-{[2-(dimethylamino)ethyl]amino}-5-[5-(4-methylpiperazin-1-yl)pyridin-3-yl]isoquinolin-3-yl}carbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2cncc(N3CCNCC3)c2)c2ccncc2c1

InChI: InChI=1S/C18H18N4/c1-2-14-11-20-5-4-18(14)17(3-1)15-10-16(13-21-12-15)22-8-6-19-7-9-22/h1-5,10-13,19H,6-9H2

InChI Key: OJBSHXOJOCUDDE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C28 H40 N8 O2

Molecular weight: 520.670

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 15

Heavy Atoms: 38

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-(dimethylamino)ethyl {(5P)-1-{[2-(dimethylamino)ethyl]amino}-5-[5-(4-methylpiperazin-1-yl)pyridin-3-yl]isoquinolin-3-yl}carbamate
OpenEye OEToolkits	3.1.0.0	2-(dimethylamino)ethyl ~{N}-[1-[2-(dimethylamino)ethylamino]-5-[5-(4-methylpiperazin-1-yl)pyridin-3-yl]isoquinolin-3-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN1CCN(CC1)c1cncc(c1)c1cccc2c1cc(NC(=O)OCCN(C)C)nc2NCCN(C)C
InChI	InChI	1.06	InChI=1S/C28H40N8O2/c1-33(2)10-9-30-27-24-8-6-7-23(21-17-22(20-29-19-21)36-13-11-35(5)12-14-36)25(24)18-26(31-27)32-28(37)38-16-15-34(3)4/h6-8,17-20H,9-16H2,1-5H3,(H2,30,31,32,37)
InChIKey	InChI	1.06	IODUIVWPNQXCIU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCNc1nc(NC(=O)OCCN(C)C)cc2c1cccc2c3cncc(c3)N4CCN(C)CC4
SMILES	CACTVS	3.385	CN(C)CCNc1nc(NC(=O)OCCN(C)C)cc2c1cccc2c3cncc(c3)N4CCN(C)CC4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2cc(cnc2)c3cccc4c3cc(nc4NCCN(C)C)NC(=O)OCCN(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2cc(cnc2)c3cccc4c3cc(nc4NCCN(C)C)NC(=O)OCCN(C)C