ISDA: 7A1W

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QWK

IUPAC Name: ~{N}-[6-(phenylmethyl)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-2-yl]propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CN2CCc3ncncc3C2)cc1

InChI: InChI=1S/C14H15N3/c1-2-4-12(5-3-1)9-17-7-6-14-13(10-17)8-15-11-16-14/h1-5,8,11H,6-7,9-10H2

InChI Key: WIBCTLGIHZHLRI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H20 N4 O

Molecular weight: 296.367

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[6-(phenylmethyl)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-2-yl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H20N4O/c1-2-16(22)20-17-18-10-14-12-21(9-8-15(14)19-17)11-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12H2,1H3,(H,18,19,20,22)
InChIKey	InChI	1.03	RKYHRKJGSWFJHW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1ncc2CN(CCc2n1)Cc3ccccc3
SMILES	CACTVS	3.385	CCC(=O)Nc1ncc2CN(CCc2n1)Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1ncc2c(n1)CCN(C2)Cc3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)Nc1ncc2c(n1)CCN(C2)Cc3ccccc3

Chemical Database Mapping

Database	Reference ID
PubChem	156613443