ISDA: 9WOL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MB1

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1cc(-c2ccccc2)cn1)Nc1cccc(N2CCNCC2)c1

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

InChI Key: KXYAVEVHSZPWHN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H27 N5 O

Molecular weight: 389.493

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 29

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H27N5O/c1-17-8-9-21(27-12-10-24-11-13-27)14-22(17)26-23(29)18(2)28-16-20(15-25-28)19-6-4-3-5-7-19/h3-9,14-16,18,24H,10-13H2,1-2H3,(H,26,29)/t18-/m1/s1
InChIKey	InChI	1.06	UMZUTVNKOWYFDZ-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](n1cc(cn1)c2ccccc2)C(=O)Nc3cc(ccc3C)N4CCNCC4
SMILES	CACTVS	3.385	C[CH](n1cc(cn1)c2ccccc2)C(=O)Nc3cc(ccc3C)N4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1NC(=O)[C@@H](C)n2cc(cn2)c3ccccc3)N4CCNCC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1NC(=O)C(C)n2cc(cn2)c3ccccc3)N4CCNCC4