methyl 3-heptyl-1-[1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]-1H-isoquinoline-2-carboxylate

Systemtic Name: methyl 3-heptyl-1-[1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]-1H-isoquinoline-2-carboxylate Openeye Name: methyl 3-heptyl-1-(1-methoxycarbonyl-2-oxo-propyl)-1H-isoquinoline-2-carboxylate CAS Name: 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylic acid methyl ester IUPAC Name: methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate Traditional Name: 1-(1-carbomethoxy-2-keto-propyl)-3-heptyl-1H-isoquinoline-2-carboxylic acid methyl ester Formula: C23H31NO5 MolecularWeight: 401.49594

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=CC2=CC=CC=C2C(N1C(=O)OC)C(C(=O)C)C(=O)OC

Isomeric SMILES

CCCCCCCC1=CC2=CC=CC=C2C(N1C(=O)OC)C(C(=O)C)C(=O)OC

InChI

InChI=1S/C23H31NO5/c1-5-6-7-8-9-13-18-15-17-12-10-11-14-19(17)21(24(18)23(27)29-4)20(16(2)25)22(26)28-3/h10-12,14-15,20-21H,5-9,13H2,1-4H3