tert-butyl (3R)-3-methyl-4-[4-(4-methylphenoxy)isoquinolin-5-yl]sulfonyl-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl (3R)-3-methyl-4-[4-(4-methylphenoxy)isoquinolin-5-yl]sulfonyl-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl (3R)-3-methyl-4-[[4-(4-methylphenoxy)-5-isoquinolyl]sulfonyl]-1,4-diazepane-1-carboxylate CAS Name: (3R)-3-methyl-4-[[4-(4-methylphenoxy)-5-isoquinolinyl]sulfonyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl (3R)-3-methyl-4-[4-(4-methylphenoxy)isoquinolin-5-yl]sulfonyl-1,4-diazepane-1-carboxylate Traditional Name: (3R)-3-methyl-4-[[4-(4-methylphenoxy)-5-isoquinolyl]sulfonyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C27H33N3O5S MolecularWeight: 511.63302

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)OC4=CC=C(C=C4)C)C(=O)OC(C)(C)C

Isomeric SMILES

C[C@@H]1CN(CCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)OC4=CC=C(C=C4)C)C(=O)OC(C)(C)C

InChI

InChI=1S/C27H33N3O5S/c1-19-10-12-22(13-11-19)34-23-17-28-16-21-8-6-9-24(25(21)23)36(32,33)30-15-7-14-29(18-20(30)2)26(31)35-27(3,4)5/h6,8-13,16-17,20H,7,14-15,18H2,1-5H3/t20-/m1/s1