ISDA: 9QJE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I71

IUPAC Name: 5-(1-methyl-1H-pyrazol-4-yl)-N-(3-nitropyridin-2-yl)isoquinolin-3-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2cc3c(-c4cn[nH]c4)cccc3cn2)nc1

InChI: InChI=1S/C17H13N5/c1-2-7-18-16(6-1)22-17-8-15-12(9-19-17)4-3-5-14(15)13-10-20-21-11-13/h1-11H,(H,20,21)(H,18,19,22)

InChI Key: MJHRPUZDSLXTAH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H14 N6 O2

Molecular weight: 346.343

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-(1-methyl-1H-pyrazol-4-yl)-N-(3-nitropyridin-2-yl)isoquinolin-3-amine
OpenEye OEToolkits	3.1.0.0	5-(1-methylpyrazol-4-yl)-~{N}-(3-nitropyridin-2-yl)isoquinolin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cn1cc(cn1)c1cccc2cnc(Nc3ncccc3[N+]([O-])=O)cc12
InChI	InChI	1.06	InChI=1S/C18H14N6O2/c1-23-11-13(10-21-23)14-5-2-4-12-9-20-17(8-15(12)14)22-18-16(24(25)26)6-3-7-19-18/h2-11H,1H3,(H,19,20,22)
InChIKey	InChI	1.06	RDCJNIDZEAFECE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2cccc3cnc(Nc4ncccc4[N+]([O-])=O)cc23
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cccc3cnc(Nc4ncccc4[N+]([O-])=O)cc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4c(cccn4)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1cc(cn1)c2cccc3c2cc(nc3)Nc4c(cccn4)[N+](=O)[O-]