ISDA: 9zb3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C1W

IUPAC Name: N-[2-(aminomethyl)-6-(N-methylacetamido)pyridin-4-yl]-2-(cyclobutyloxy)quinoline-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccncc1)c1cc(OC2CCC2)nc2ccccc12

InChI: InChI=1S/C19H17N3O2/c23-19(21-13-8-10-20-11-9-13)16-12-18(24-14-4-3-5-14)22-17-7-2-1-6-15(16)17/h1-2,6-12,14H,3-5H2,(H,20,21,23)

InChI Key: LRHHURDVQREUNV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H25 N5 O3

Molecular weight: 419.476

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[2-(aminomethyl)-6-(N-methylacetamido)pyridin-4-yl]-2-(cyclobutyloxy)quinoline-4-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[2-(aminomethyl)-6-[ethanoyl(methyl)amino]pyridin-4-yl]-2-cyclobutyloxy-quinoline-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(c1cc(NC(=O)c2cc(OC3CCC3)nc3ccccc32)cc(CN)n1)C(C)=O
InChI	InChI	1.06	InChI=1S/C23H25N5O3/c1-14(29)28(2)21-11-15(10-16(13-24)25-21)26-23(30)19-12-22(31-17-6-5-7-17)27-20-9-4-3-8-18(19)20/h3-4,8-12,17H,5-7,13,24H2,1-2H3,(H,25,26,30)
InChIKey	InChI	1.06	BRTJAVYKQRXIBG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C(C)=O)c1cc(NC(=O)c2cc(OC3CCC3)nc4ccccc24)cc(CN)n1
SMILES	CACTVS	3.385	CN(C(C)=O)c1cc(NC(=O)c2cc(OC3CCC3)nc4ccccc24)cc(CN)n1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(=O)N(C)c1cc(cc(n1)CN)NC(=O)c2cc(nc3c2cccc3)OC4CCC4
SMILES	OpenEye OEToolkits	3.1.0.0	CC(=O)N(C)c1cc(cc(n1)CN)NC(=O)c2cc(nc3c2cccc3)OC4CCC4