methyl 6-bromanyl-1-oxidanylidene-4-phenyl-2-[3-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]propyl]isoquinoline-3-carboxylate

Systemtic Name: methyl 6-bromanyl-1-oxidanylidene-4-phenyl-2-[3-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]propyl]isoquinoline-3-carboxylate Openeye Name: methyl 6-bromo-1-oxo-4-phenyl-2-[3-[[(E)-4-(3-pyridyl)but-3-enoyl]amino]propyl]isoquinoline-3-carboxylate CAS Name: 6-bromo-1-oxo-2-[3-[[(E)-1-oxo-4-(3-pyridinyl)but-3-enyl]amino]propyl]-4-phenyl-3-isoquinolinecarboxylic acid methyl ester IUPAC Name: methyl 6-bromo-1-oxo-4-phenyl-2-[3-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]propyl]isoquinoline-3-carboxylate Traditional Name: 6-bromo-1-keto-4-phenyl-2-[3-[[(E)-4-(3-pyridyl)but-3-enoyl]amino]propyl]isoquinoline-3-carboxylic acid methyl ester Formula: C29H26BrN3O4 MolecularWeight: 560.43844

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(C=CC(=C2)Br)C(=O)N1CCCNC(=O)CC=CC3=CN=CC=C3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=C(C2=C(C=CC(=C2)Br)C(=O)N1CCCNC(=O)C/C=C/C3=CN=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C29H26BrN3O4/c1-37-29(36)27-26(21-10-3-2-4-11-21)24-18-22(30)13-14-23(24)28(35)33(27)17-7-16-32-25(34)12-5-8-20-9-6-15-31-19-20/h2-6,8-11,13-15,18-19H,7,12,16-17H2,1H3,(H,32,34)/b8-5+