[(2S)-1-[4-(butanoylamino)phenyl]-1-oxidanylidene-propan-2-yl] 1-oxidanylidene-2H-isoquinoline-3-carboxylate

Systemtic Name: [(2S)-1-[4-(butanoylamino)phenyl]-1-oxidanylidene-propan-2-yl] 1-oxidanylidene-2H-isoquinoline-3-carboxylate Openeye Name: [(1S)-2-[4-(butanoylamino)phenyl]-1-methyl-2-oxo-ethyl] 1-oxo-2H-isoquinoline-3-carboxylate CAS Name: 1-oxo-2H-isoquinoline-3-carboxylic acid [(2S)-1-oxo-1-[4-(1-oxobutylamino)phenyl]propan-2-yl] ester IUPAC Name: [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 1-oxo-2H-isoquinoline-3-carboxylate Traditional Name: 1-keto-2H-isoquinoline-3-carboxylic acid [(1S)-2-(4-butyramidophenyl)-2-keto-1-methyl-ethyl] ester Formula: C23H22N2O5 MolecularWeight: 406.43118

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=CC3=CC=CC=C3C(=O)N2

Isomeric SMILES

CCCC(=O)NC1=CC=C(C=C1)C(=O)[C@H](C)OC(=O)C2=CC3=CC=CC=C3C(=O)N2

InChI

InChI=1S/C23H22N2O5/c1-3-6-20(26)24-17-11-9-15(10-12-17)21(27)14(2)30-23(29)19-13-16-7-4-5-8-18(16)22(28)25-19/h4-5,7-14H,3,6H2,1-2H3,(H,24,26)(H,25,28)/t14-/m0/s1