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

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

CCC1=CC=C(C=C1)OC2=C3C(=CN=C2)C=CC=C3S(=O)(=O)N4CCCN(CC4)C(=O)OC(C)(C)C

Isomeric SMILES

CCC1=CC=C(C=C1)OC2=C3C(=CN=C2)C=CC=C3S(=O)(=O)N4CCCN(CC4)C(=O)OC(C)(C)C

InChI

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