6-bromanyl-2-[[4-(4-methylsulfonylpiperazin-1-yl)carbonylphenyl]methyl]-4-phenyl-3-propanoyl-isoquinolin-1-one

Systemtic Name: 6-bromanyl-2-[[4-(4-methylsulfonylpiperazin-1-yl)carbonylphenyl]methyl]-4-phenyl-3-propanoyl-isoquinolin-1-one Openeye Name: 6-bromo-2-[[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3-propanoyl-isoquinolin-1-one CAS Name: 6-bromo-2-[[4-[(4-methylsulfonyl-1-piperazinyl)-oxomethyl]phenyl]methyl]-3-(1-oxopropyl)-4-phenyl-1-isoquinolinone IUPAC Name: 6-bromo-2-[[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]methyl]-4-phenyl-3-propanoylisoquinolin-1-one Traditional Name: 6-bromo-2-[4-(4-mesylpiperazine-1-carbonyl)benzyl]-4-phenyl-3-propionyl-isocarbostyril Formula: C31H30BrN3O5S MolecularWeight: 636.556

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C1=C(C2=C(C=CC(=C2)Br)C(=O)N1CC3=CC=C(C=C3)C(=O)N4CCN(CC4)S(=O)(=O)C)C5=CC=CC=C5

Isomeric SMILES

CCC(=O)C1=C(C2=C(C=CC(=C2)Br)C(=O)N1CC3=CC=C(C=C3)C(=O)N4CCN(CC4)S(=O)(=O)C)C5=CC=CC=C5

InChI

InChI=1S/C31H30BrN3O5S/c1-3-27(36)29-28(22-7-5-4-6-8-22)26-19-24(32)13-14-25(26)31(38)35(29)20-21-9-11-23(12-10-21)30(37)33-15-17-34(18-16-33)41(2,39)40/h4-14,19H,3,15-18,20H2,1-2H3