ISDA: 7HZK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BQY

IUPAC Name: 1-methyl-N-{[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC[C@@H]1Cc2ccccc2CN1)c1n[nH]c2ccccc12

InChI: InChI=1S/C18H18N4O/c23-18(17-15-7-3-4-8-16(15)21-22-17)20-11-14-9-12-5-1-2-6-13(12)10-19-14/h1-8,14,19H,9-11H2,(H,20,23)(H,21,22)/t14-/m0/s1

InChI Key: JTSFRBJJRREICX-AWEZNQCLSA-N

Physiochemical Descriptor:

Formula: C19 H20 N4 O

Molecular weight: 320.388

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-methyl-N-{[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-3-carboxamide
OpenEye OEToolkits	3.1.0.0	1-methyl-~{N}-[[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]indazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NCC1Cc2ccccc2CN1)c1nn(C)c2ccccc21
InChI	InChI	1.06	InChI=1S/C19H20N4O/c1-23-17-9-5-4-8-16(17)18(22-23)19(24)21-12-15-10-13-6-2-3-7-14(13)11-20-15/h2-9,15,20H,10-12H2,1H3,(H,21,24)/t15-/m0/s1
InChIKey	InChI	1.06	FCRASUWOKLJVQY-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C(=O)NC[C@@H]2Cc3ccccc3CN2)c4ccccc14
SMILES	CACTVS	3.385	Cn1nc(C(=O)NC[CH]2Cc3ccccc3CN2)c4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1c2ccccc2c(n1)C(=O)NC[C@@H]3Cc4ccccc4CN3
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1c2ccccc2c(n1)C(=O)NCC3Cc4ccccc4CN3

Chemical Database Mapping

Database	Reference ID
PubChem	172653915

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