(phenylmethyl) (3S)-7-isoquinolin-5-ylsulfonyloxy-3-(4-phenylpiperazin-1-yl)carbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: (phenylmethyl) (3S)-7-isoquinolin-5-ylsulfonyloxy-3-(4-phenylpiperazin-1-yl)carbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: benzyl (3S)-7-(5-isoquinolylsulfonyloxy)-3-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: (3S)-7-(5-isoquinolinylsulfonyloxy)-3-[oxo-(4-phenyl-1-piperazinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl (3S)-7-isoquinolin-5-ylsulfonyloxy-3-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: (3S)-7-(5-isoquinolylsulfonyloxy)-3-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid benzyl ester Formula: C37H34N4O6S MolecularWeight: 662.75406

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=C2)C(=O)C3CC4=C(CN3C(=O)OCC5=CC=CC=C5)C=C(C=C4)OS(=O)(=O)C6=CC=CC7=C6C=CN=C7

Isomeric SMILES

C1CN(CCN1C2=CC=CC=C2)C(=O)[C@@H]3CC4=C(CN3C(=O)OCC5=CC=CC=C5)C=C(C=C4)OS(=O)(=O)C6=CC=CC7=C6C=CN=C7

InChI

InChI=1S/C37H34N4O6S/c42-36(40-20-18-39(19-21-40)31-11-5-2-6-12-31)34-23-28-14-15-32(47-48(44,45)35-13-7-10-29-24-38-17-16-33(29)35)22-30(28)25-41(34)37(43)46-26-27-8-3-1-4-9-27/h1-17,22,24,34H,18-21,23,25-26H2/t34-/m0/s1