4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine

Systemtic Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine Openeye Name: 3-benzyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine CAS Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine IUPAC Name: 3-benzyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine Traditional Name: 3-benzyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine Formula: C30H30N6O2S MolecularWeight: 538.6632

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Descriptors Computed from Structure

Canonical SMILES:

[C-]#[N+]C1=CC2=C(C=C1)N(CC(N(C2)S(=O)(=O)N3CCC4=CC=CC=C4C3)CC5=CC=CC=C5)CC6=CN=CN6

Isomeric SMILES

[C-]#[N+]C1=CC2=C(C=C1)N(CC(N(C2)S(=O)(=O)N3CCC4=CC=CC=C4C3)CC5=CC=CC=C5)CC6=CN=CN6

InChI

InChI=1S/C30H30N6O2S/c1-31-27-11-12-30-26(16-27)19-36(39(37,38)35-14-13-24-9-5-6-10-25(24)18-35)29(15-23-7-3-2-4-8-23)21-34(30)20-28-17-32-22-33-28/h2-12,16-17,22,29H,13-15,18-21H2,(H,32,33)