[(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propyl-pyrrol-3-yl)prop-2-enoate

Systemtic Name: [(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propyl-pyrrol-3-yl)prop-2-enoate Openeye Name: [(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propyl-pyrrol-3-yl)prop-2-enoate CAS Name: (E)-2-cyano-3-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-propenoic acid [(2S)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate Traditional Name: (E)-2-cyano-3-(2,5-dimethyl-1-propyl-pyrrol-3-yl)acrylic acid [(1S)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C22H31N3O3 MolecularWeight: 385.49984

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=CC(=C1C)C=C(C#N)C(=O)OC(C)C(=O)N2CCCCCC2)C

Isomeric SMILES

CCCN1C(=CC(=C1C)/C=C(\C#N)/C(=O)O[C@@H](C)C(=O)N2CCCCCC2)C

InChI

InChI=1S/C22H31N3O3/c1-5-10-25-16(2)13-19(17(25)3)14-20(15-23)22(27)28-18(4)21(26)24-11-8-6-7-9-12-24/h13-14,18H,5-12H2,1-4H3/b20-14+/t18-/m0/s1