methyl 6-bromanyl-2-[[1-[(E)-4-(methylamino)-4-oxidanylidene-but-2-enoyl]piperidin-4-yl]methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylate

Systemtic Name: methyl 6-bromanyl-2-[[1-[(E)-4-(methylamino)-4-oxidanylidene-but-2-enoyl]piperidin-4-yl]methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylate Openeye Name: methyl 6-bromo-2-[[1-[(E)-4-(methylamino)-4-oxo-but-2-enoyl]-4-piperidyl]methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylate CAS Name: 6-bromo-2-[[1-[(E)-4-(methylamino)-1,4-dioxobut-2-enyl]-4-piperidinyl]methyl]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid methyl ester IUPAC Name: methyl 6-bromo-2-[[1-[(E)-4-(methylamino)-4-oxobut-2-enoyl]piperidin-4-yl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate Traditional Name: 6-bromo-1-keto-2-[[1-[(E)-4-keto-4-(methylamino)but-2-enoyl]-4-piperidyl]methyl]-4-phenyl-isoquinoline-3-carboxylic acid methyl ester Formula: C28H28BrN3O5 MolecularWeight: 566.44302

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)C=CC(=O)N1CCC(CC1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=O)OC

Isomeric SMILES

CNC(=O)/C=C/C(=O)N1CCC(CC1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=O)OC

InChI

InChI=1S/C28H28BrN3O5/c1-30-23(33)10-11-24(34)31-14-12-18(13-15-31)17-32-26(28(36)37-2)25(19-6-4-3-5-7-19)22-16-20(29)8-9-21(22)27(32)35/h3-11,16,18H,12-15,17H2,1-2H3,(H,30,33)/b11-10+