ISDA: 8RDK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: YQT

IUPAC Name: 3-pyridin-4-yl-1~{H}-pyrrolo[3,2-g]isoquinoline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2c[nH]c3cc4cnccc4cc23)ccn1

InChI: InChI=1S/C16H11N3/c1-4-17-5-2-11(1)15-10-19-16-8-13-9-18-6-3-12(13)7-14(15)16/h1-10,19H

InChI Key: DFIYULDPYGDCHT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H11 N3

Molecular weight: 245.279

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-pyridin-4-yl-1~{H}-pyrrolo[3,2-g]isoquinoline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H11N3/c1-4-17-5-2-11(1)15-10-19-16-8-13-9-18-6-3-12(13)7-14(15)16/h1-10,19H
InChIKey	InChI	1.06	DFIYULDPYGDCHT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[nH]1cc(c2ccncc2)c3cc4ccncc4cc13
SMILES	CACTVS	3.385	[nH]1cc(c2ccncc2)c3cc4ccncc4cc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cnccc1c2c[nH]c3c2cc4ccncc4c3
SMILES	OpenEye OEToolkits	2.0.7	c1cnccc1c2c[nH]c3c2cc4ccncc4c3

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5570490