(phenylmethyl) 4-(1-methoxy-4-methyl-isoquinolin-5-yl)sulfonyl-1,4-diazepane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-(1-methoxy-4-methyl-isoquinolin-5-yl)sulfonyl-1,4-diazepane-1-carboxylate Openeye Name: benzyl 4-[(1-methoxy-4-methyl-5-isoquinolyl)sulfonyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[(1-methoxy-4-methyl-5-isoquinolinyl)sulfonyl]-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-(1-methoxy-4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepane-1-carboxylate Traditional Name: 4-[(1-methoxy-4-methyl-5-isoquinolyl)sulfonyl]-1,4-diazepane-1-carboxylic acid benzyl ester Formula: C24H27N3O5S MolecularWeight: 469.55328

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN=C(C2=C1C(=CC=C2)S(=O)(=O)N3CCCN(CC3)C(=O)OCC4=CC=CC=C4)OC

Isomeric SMILES

CC1=CN=C(C2=C1C(=CC=C2)S(=O)(=O)N3CCCN(CC3)C(=O)OCC4=CC=CC=C4)OC

InChI

InChI=1S/C24H27N3O5S/c1-18-16-25-23(31-2)20-10-6-11-21(22(18)20)33(29,30)27-13-7-12-26(14-15-27)24(28)32-17-19-8-4-3-5-9-19/h3-6,8-11,16H,7,12-15,17H2,1-2H3