tert-butyl 4-[4-(2-methylphenoxy)isoquinolin-5-yl]sulfonyl-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[4-(2-methylphenoxy)isoquinolin-5-yl]sulfonyl-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[[4-(2-methylphenoxy)-5-isoquinolyl]sulfonyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[[4-(2-methylphenoxy)-5-isoquinolinyl]sulfonyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-(2-methylphenoxy)isoquinolin-5-yl]sulfonyl-1,4-diazepane-1-carboxylate Traditional Name: 4-[[4-(2-methylphenoxy)-5-isoquinolyl]sulfonyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C26H31N3O5S MolecularWeight: 497.60644

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OC2=C3C(=CN=C2)C=CC=C3S(=O)(=O)N4CCCN(CC4)C(=O)OC(C)(C)C

Isomeric SMILES

CC1=CC=CC=C1OC2=C3C(=CN=C2)C=CC=C3S(=O)(=O)N4CCCN(CC4)C(=O)OC(C)(C)C

InChI

InChI=1S/C26H31N3O5S/c1-19-9-5-6-11-21(19)33-22-18-27-17-20-10-7-12-23(24(20)22)35(31,32)29-14-8-13-28(15-16-29)25(30)34-26(2,3)4/h5-7,9-12,17-18H,8,13-16H2,1-4H3