ISDA: 22WR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EXY

IUPAC Name: 3-[2-[2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]ethyl-methyl-amino]ethyl]-2-methyl-pyrido[1,2-a]pyrimidin-4-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c(CCNCCc2ccccc2)cnc2ccccn12

InChI: InChI=1S/C18H19N3O/c22-18-16(14-20-17-8-4-5-13-21(17)18)10-12-19-11-9-15-6-2-1-3-7-15/h1-8,13-14,19H,9-12H2

InChI Key: QVFFTSMIEQEFEP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H26 F3 N3 O3

Molecular weight: 449.466

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 12

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[2-[2-[2,5-dimethoxy-4-(trifluoromethyl)phenyl]ethyl-methyl-amino]ethyl]-2-methyl-pyrido[1,2-a]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H26F3N3O3/c1-15-17(22(30)29-10-6-5-7-21(29)27-15)9-12-28(2)11-8-16-13-20(32-4)18(23(24,25)26)14-19(16)31-3/h5-7,10,13-14H,8-9,11-12H2,1-4H3
InChIKey	InChI	1.06	YRZLOPLPHUOJSL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(c(OC)cc1CCN(C)CCC2=C(C)N=C3C=CC=CN3C2=O)C(F)(F)F
SMILES	CACTVS	3.385	COc1cc(c(OC)cc1CCN(C)CCC2=C(C)N=C3C=CC=CN3C2=O)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)N2C=CC=CC2=N1)CCN(C)CCc3cc(c(cc3OC)C(F)(F)F)OC
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)N2C=CC=CC2=N1)CCN(C)CCc3cc(c(cc3OC)C(F)(F)F)OC