ISDA: 11OP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C98

IUPAC Name: Dordaviprone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccccc1

InChI: InChI=1S/C23H24N4O/c28-22-20-17-25(15-18-7-3-1-4-8-18)13-11-21(20)26-14-12-24-23(26)27(22)16-19-9-5-2-6-10-19/h1-10H,11-17H2

InChI Key: KZDUYJXCYYZSMP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H26 N4 O

Molecular weight: 386.489

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(10R)-7-benzyl-4-[(2-methylphenyl)methyl]-2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one
OpenEye OEToolkits	3.1.0.0	7-[(2-methylphenyl)methyl]-11-(phenylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5-dien-8-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1ccccc1CN1C2=NCCN2C=2CCN(Cc3ccccc3)CC=2C1=O
InChI	InChI	1.06	InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3
InChIKey	InChI	1.06	VLULRUCCHYVXOH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccccc1CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N5CCN=C25
SMILES	CACTVS	3.385	Cc1ccccc1CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N5CCN=C25
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccccc1CN2C(=O)C3=C(CCN(C3)Cc4ccccc4)N5C2=NCC5
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccccc1CN2C(=O)C3=C(CCN(C3)Cc4ccccc4)N5C2=NCC5