ISDA: 9IDC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I17

IUPAC Name: (2~{R})-1,2,3,4-tetrahydroquinoline-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)CCCN2

InChI: InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2

InChI Key: LBUJPTNKIBCYBY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H12 N2 O

Molecular weight: 176.215

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 1

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R})-1,2,3,4-tetrahydroquinoline-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H12N2O/c11-10(13)9-6-5-7-3-1-2-4-8(7)12-9/h1-4,9,12H,5-6H2,(H2,11,13)/t9-/m1/s1
InChIKey	InChI	1.06	OFBPSKIFXNJCAG-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)[C@H]1CCc2ccccc2N1
SMILES	CACTVS	3.385	NC(=O)[CH]1CCc2ccccc2N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CC[C@@H](N2)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CCC(N2)C(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	28160963
ZINC	ZINC000019408266