methyl 6-bromanyl-2-[(1-hex-5-ynoylpiperidin-4-yl)methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylate

Systemtic Name: methyl 6-bromanyl-2-[(1-hex-5-ynoylpiperidin-4-yl)methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylate Openeye Name: methyl 6-bromo-2-[(1-hex-5-ynoyl-4-piperidyl)methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylate CAS Name: 6-bromo-1-oxo-2-[[1-(1-oxohex-5-ynyl)-4-piperidinyl]methyl]-4-phenyl-3-isoquinolinecarboxylic acid methyl ester IUPAC Name: methyl 6-bromo-2-[(1-hex-5-ynoylpiperidin-4-yl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate Traditional Name: 6-bromo-2-[(1-hex-5-ynoyl-4-piperidyl)methyl]-1-keto-4-phenyl-isoquinoline-3-carboxylic acid methyl ester Formula: C29H29BrN2O4 MolecularWeight: 549.45556

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(C=CC(=C2)Br)C(=O)N1CC3CCN(CC3)C(=O)CCCC#C)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=C(C2=C(C=CC(=C2)Br)C(=O)N1CC3CCN(CC3)C(=O)CCCC#C)C4=CC=CC=C4

InChI

InChI=1S/C29H29BrN2O4/c1-3-4-6-11-25(33)31-16-14-20(15-17-31)19-32-27(29(35)36-2)26(21-9-7-5-8-10-21)24-18-22(30)12-13-23(24)28(32)34/h1,5,7-10,12-13,18,20H,4,6,11,14-17,19H2,2H3