[(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2,6-dimethylquinoline-3-carboxylate

Systemtic Name: [(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2,6-dimethylquinoline-3-carboxylate Openeye Name: [(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 2,6-dimethylquinoline-3-carboxylate CAS Name: 2,6-dimethyl-3-quinolinecarboxylic acid [(2S)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate Traditional Name: 2,6-dimethylquinoline-3-carboxylic acid [(1S)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C21H26N2O3 MolecularWeight: 354.44274

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=CC(=C(N=C2C=C1)C)C(=O)OC(C)C(=O)N3CCCCCC3

Isomeric SMILES

CC1=CC2=CC(=C(N=C2C=C1)C)C(=O)O[C@@H](C)C(=O)N3CCCCCC3

InChI

InChI=1S/C21H26N2O3/c1-14-8-9-19-17(12-14)13-18(15(2)22-19)21(25)26-16(3)20(24)23-10-6-4-5-7-11-23/h8-9,12-13,16H,4-7,10-11H2,1-3H3/t16-/m0/s1