ISDA: 5AL4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WLH

IUPAC Name: 2-(4-METHYLPIPERAZIN-1-YL)-3,4,5,6,7,8-HEXAHYDROQUINAZOLIN-4-ONE

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c(N2CCNCC2)nc2c1CCCC2

InChI: InChI=1S/C12H18N4O/c17-11-9-3-1-2-4-10(9)14-12(15-11)16-7-5-13-6-8-16/h13H,1-8H2,(H,14,15,17)

InChI Key: MFASCOKOIGPQFW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H20 N4 O

Molecular weight: 248.324

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.7.6	2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C13H20N4O/c1-16-6-8-17(9-7-16)13-14-11-5-3-2-4-10(11)12(18)15-13/h2-9H2,1H3,(H,14,15,18)
InChIKey	InChI	1.03	SQCWABLHLAOJBR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2
SMILES	CACTVS	3.385	CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2
SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)C2=NC3=C(CCCC3)C(=O)N2

Chemical Database Mapping