ISDA: 29TQ

A1J4F
MN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J4F

IUPAC Name: 9-oxidanyl-6-[(1-phenylcyclohexyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NCCn2c1cc(=O)nc2CC1(c2ccccc2)CCCCC1

InChI: InChI=1S/C20H23N3O2/c24-18-13-16-19(25)21-11-12-23(16)17(22-18)14-20(9-5-2-6-10-20)15-7-3-1-4-8-15/h1,3-4,7-8,13H,2,5-6,9-12,14H2,(H,21,25)

InChI Key: LSVRJHKCYRRFGO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H29 N3 O3

Molecular weight: 395.495

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	9-oxidanyl-6-[(1-phenylcyclohexyl)methyl]-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H29N3O3/c1-16(2)25-13-14-26-18(24-21(28)20(27)19(26)22(25)29)15-23(11-7-4-8-12-23)17-9-5-3-6-10-17/h3,5-6,9-10,16,27H,4,7-8,11-15H2,1-2H3
InChIKey	InChI	1.06	BGNAIYDPAWYRHH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)N1CCN2C(=NC(=O)C(=C2C1=O)O)CC3(CCCCC3)c4ccccc4
SMILES	CACTVS	3.385	CC(C)N1CCN2C(=NC(=O)C(=C2C1=O)O)CC3(CCCCC3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)N1CCN2C(=NC(=O)C(=C2C1=O)O)CC3(CCCCC3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)N1CCN2C(=NC(=O)C(=C2C1=O)O)CC3(CCCCC3)c4ccccc4

Chemical Database Mapping

Database	Reference ID
PubChem	86725943
SureChEMBL	SCHEMBL15863013

Feedback Form