ISDA: 5H14

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LQB

IUPAC Name: 2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1H-isoquinoline

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(N2CCc3ccccc3C2)cc(-n2cccn2)c1

InChI: InChI=1S/C18H17N3/c1-2-6-16-14-20(12-9-15(16)5-1)17-7-3-8-18(13-17)21-11-4-10-19-21/h1-8,10-11,13H,9,12,14H2

InChI Key: NZNIHTQVVWEHSZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H20 N4 O2

Molecular weight: 348.398

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1~{H}-isoquinoline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H20N4O2/c1-14-11-15(2)23(21-14)20-12-18(7-8-19(20)24(25)26)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11-12H,9-10,13H2,1-2H3
InChIKey	InChI	1.03	PNNJMGGZMFGNDB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)n(n1)c2cc(ccc2[N+]([O-])=O)N3CCc4ccccc4C3
SMILES	CACTVS	3.385	Cc1cc(C)n(n1)c2cc(ccc2[N+]([O-])=O)N3CCc4ccccc4C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(n(n1)c2cc(ccc2[N+](=O)[O-])N3CCc4ccccc4C3)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(n(n1)c2cc(ccc2[N+](=O)[O-])N3CCc4ccccc4C3)C

Chemical Database Mapping

Database	Reference ID
PubChem	2905908
ZINC	ZINC000004117518