ISDA: 9TK2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JWK

IUPAC Name: ~{N}6-methyl-~{N}2-[(1~{R})-1-phenylethyl]pyridine-2,6-dicarboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1ccccn1

InChI: InChI=1S/C13H12N2O/c16-13(12-8-4-5-9-14-12)15-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)

InChI Key: NNIFYECULHSHBH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H17 N3 O2

Molecular weight: 283.325

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	~{N}6-methyl-~{N}2-[(1~{R})-1-phenylethyl]pyridine-2,6-dicarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H17N3O2/c1-11(12-7-4-3-5-8-12)18-16(21)14-10-6-9-13(19-14)15(20)17-2/h3-11H,1-2H3,(H,17,20)(H,18,21)/t11-/m1/s1
InChIKey	InChI	1.06	NVQHAWWYSJGWKH-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1cccc(n1)C(=O)N[C@H](C)c2ccccc2
SMILES	CACTVS	3.385	CNC(=O)c1cccc(n1)C(=O)N[CH](C)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H](c1ccccc1)NC(=O)c2cccc(n2)C(=O)NC
SMILES	OpenEye OEToolkits	3.1.0.0	CC(c1ccccc1)NC(=O)c2cccc(n2)C(=O)NC