ISDA: 9PVM

A1CTY
Y01

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CTY

IUPAC Name: N-[1-(2-{methyl[2-(4-methylphenoxy)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1cc(NC(=O)CCOc2ccccc2)cn1)NCCOc1ccccc1

InChI: InChI=1S/C22H24N4O4/c27-21(11-13-29-19-7-3-1-4-8-19)25-18-15-24-26(16-18)17-22(28)23-12-14-30-20-9-5-2-6-10-20/h1-10,15-16H,11-14,17H2,(H,23,28)(H,25,27)

InChI Key: CQRJWIPAKPJIFR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H28 N4 O4

Molecular weight: 436.504

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 13

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[1-(2-{methyl[2-(4-methylphenoxy)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
OpenEye OEToolkits	3.1.0.0	~{N}-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxidanylidene-ethyl]pyrazol-4-yl]-3-phenoxy-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Cn1cc(NC(=O)CCOc2ccccc2)cn1)N(C)CCOc1ccc(C)cc1
InChI	InChI	1.06	InChI=1S/C24H28N4O4/c1-19-8-10-22(11-9-19)32-15-13-27(2)24(30)18-28-17-20(16-25-28)26-23(29)12-14-31-21-6-4-3-5-7-21/h3-11,16-17H,12-15,18H2,1-2H3,(H,26,29)
InChIKey	InChI	1.06	ZVSKMVAWWBSNOY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CCOc1ccc(C)cc1)C(=O)Cn2cc(NC(=O)CCOc3ccccc3)cn2
SMILES	CACTVS	3.385	CN(CCOc1ccc(C)cc1)C(=O)Cn2cc(NC(=O)CCOc3ccccc3)cn2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1)OCCN(C)C(=O)Cn2cc(cn2)NC(=O)CCOc3ccccc3
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1)OCCN(C)C(=O)Cn2cc(cn2)NC(=O)CCOc3ccccc3

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