methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1-oxidanylidene-isoquinoline-4-carboxylate

Systemtic Name: methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1-oxidanylidene-isoquinoline-4-carboxylate Openeye Name: methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1-oxo-isoquinoline-4-carboxylate CAS Name: 2-[[(E)-3-(1,3-benzodioxol-5-yl)-1-oxoprop-2-enyl]amino]-1-oxo-4-isoquinolinecarboxylic acid methyl ester IUPAC Name: methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-1-oxoisoquinoline-4-carboxylate Traditional Name: 2-[[(E)-3-(1,3-benzodioxol-5-yl)acryloyl]amino]-1-keto-isoquinoline-4-carboxylic acid methyl ester Formula: C21H16N2O6 MolecularWeight: 392.36154

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CN(C(=O)C2=CC=CC=C21)NC(=O)C=CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)C1=CN(C(=O)C2=CC=CC=C21)NC(=O)/C=C/C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H16N2O6/c1-27-21(26)16-11-23(20(25)15-5-3-2-4-14(15)16)22-19(24)9-7-13-6-8-17-18(10-13)29-12-28-17/h2-11H,12H2,1H3,(H,22,24)/b9-7+