ISDA: 7O9Z

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: V6N

IUPAC Name: (~{E})-2-cyano-3-(2~{H}-indazol-6-yl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(/C=C/c1ccc2c[nH]nc2c1)NCCN1CCOCC1

InChI: InChI=1S/C16H20N4O2/c21-16(17-5-6-20-7-9-22-10-8-20)4-2-13-1-3-14-12-18-19-15(14)11-13/h1-4,11-12H,5-10H2,(H,17,21)(H,18,19)/b4-2+

InChI Key: QQGWNJMFTHGXGJ-DUXPYHPUSA-N

Physiochemical Descriptor:

Formula: C17 H19 N5 O2

Molecular weight: 325.365

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(~{E})-2-cyano-3-(2~{H}-indazol-6-yl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H19N5O2/c18-11-15(9-13-1-2-14-12-20-21-16(14)10-13)17(23)19-3-4-22-5-7-24-8-6-22/h1-2,9-10,12H,3-8H2,(H,19,23)(H,20,21)/b15-9+
InChIKey	InChI	1.03	DCPLXQDYVXXNNX-OQLLNIDSSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCCN1CCOCC1)C(=C/c2ccc3c[nH]nc3c2)/C#N
SMILES	CACTVS	3.385	O=C(NCCN1CCOCC1)C(=Cc2ccc3c[nH]nc3c2)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c[nH]nc2cc1/C=C(\C#N)/C(=O)NCCN3CCOCC3
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c[nH]nc2cc1C=C(C#N)C(=O)NCCN3CCOCC3

Chemical Database Mapping

Database	Reference ID
PubChem	164575479