[2-[4-[(4-phenylphenyl)carbonylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] pyridine-3-sulfonate

Systemtic Name: [2-[4-[(4-phenylphenyl)carbonylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] pyridine-3-sulfonate Openeye Name: [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] pyridine-3-sulfonate CAS Name: 3-pyridinesulfonic acid [2-[4-[[oxo-(4-phenylphenyl)methyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] ester IUPAC Name: [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] pyridine-3-sulfonate Traditional Name: pyridine-3-sulfonic acid [2-[4-[(4-phenylbenzoyl)amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] ester Formula: C31H31N3O4S MolecularWeight: 541.66054

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=C1C=CC(=C2)OS(=O)(=O)C3=CN=CC=C3)CCCCNC(=O)C4=CC=C(C=C4)C5=CC=CC=C5

Isomeric SMILES

C1CN(CC2=C1C=CC(=C2)OS(=O)(=O)C3=CN=CC=C3)CCCCNC(=O)C4=CC=C(C=C4)C5=CC=CC=C5

InChI

InChI=1S/C31H31N3O4S/c35-31(27-12-10-25(11-13-27)24-7-2-1-3-8-24)33-18-4-5-19-34-20-16-26-14-15-29(21-28(26)23-34)38-39(36,37)30-9-6-17-32-22-30/h1-3,6-15,17,21-22H,4-5,16,18-20,23H2,(H,33,35)