ISDA: 9WOM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MB2

IUPAC Name: (2~{R})-2-(4-methyl-3-phenyl-pyrazol-1-yl)-~{N}-(2-methyl-5-piperazin-1-yl-phenyl)propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1ccc(-c2ccccc2)n1)Nc1cccc(N2CCNCC2)c1

InChI: InChI=1S/C21H23N5O/c27-21(16-26-12-9-20(24-26)17-5-2-1-3-6-17)23-18-7-4-8-19(15-18)25-13-10-22-11-14-25/h1-9,12,15,22H,10-11,13-14,16H2,(H,23,27)

InChI Key: NSDCGDXQGSMFIP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H29 N5 O

Molecular weight: 403.520

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R})-2-(4-methyl-3-phenyl-pyrazol-1-yl)-~{N}-(2-methyl-5-piperazin-1-yl-phenyl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H29N5O/c1-17-9-10-21(28-13-11-25-12-14-28)15-22(17)26-24(30)19(3)29-16-18(2)23(27-29)20-7-5-4-6-8-20/h4-10,15-16,19,25H,11-14H2,1-3H3,(H,26,30)/t19-/m1/s1
InChIKey	InChI	1.06	UVAIHMYBNWOWKU-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](n1cc(C)c(n1)c2ccccc2)C(=O)Nc3cc(ccc3C)N4CCNCC4
SMILES	CACTVS	3.385	C[CH](n1cc(C)c(n1)c2ccccc2)C(=O)Nc3cc(ccc3C)N4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1NC(=O)[C@@H](C)n2cc(c(n2)c3ccccc3)C)N4CCNCC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1NC(=O)C(C)n2cc(c(n2)c3ccccc3)C)N4CCNCC4

Feedback Form