ISDA: 9W2F

A1EUN
ZN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EUN

IUPAC Name: (3S)-3-[6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]piperidine-2,6-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC[C@@H](c2coc3cc(-c4cnn(Cc5ccccc5)c4)ccc23)C(=O)N1

InChI: InChI=1S/C23H19N3O3/c27-22-9-8-19(23(28)25-22)20-14-29-21-10-16(6-7-18(20)21)17-11-24-26(13-17)12-15-4-2-1-3-5-15/h1-7,10-11,13-14,19H,8-9,12H2,(H,25,27,28)/t19-/m0/s1

InChI Key: NVRQVYXDQYGMNW-IBGZPJMESA-N

Physiochemical Descriptor:

Formula: C24 H21 N3 O4

Molecular weight: 415.441

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{S})-3-[6-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]piperidine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H21N3O4/c1-30-18-5-2-15(3-6-18)12-27-13-17(11-25-27)16-4-7-19-21(14-31-22(19)10-16)20-8-9-23(28)26-24(20)29/h2-7,10-11,13-14,20H,8-9,12H2,1H3,(H,26,28,29)/t20-/m0/s1
InChIKey	InChI	1.06	JDTIPDAGINDDME-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Cn2cc(cn2)c3ccc4c(occ4[C@@H]5CCC(=O)NC5=O)c3)cc1
SMILES	CACTVS	3.385	COc1ccc(Cn2cc(cn2)c3ccc4c(occ4[CH]5CCC(=O)NC5=O)c3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)Cn2cc(cn2)c3ccc4c(c3)occ4[C@@H]5CCC(=O)NC5=O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)Cn2cc(cn2)c3ccc4c(c3)occ4C5CCC(=O)NC5=O

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