[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoate

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoate CAS Name: 5-(1-azepanylsulfonyl)-2-methoxybenzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate Traditional Name: 5-(azepan-1-ylsulfonyl)-2-methoxy-benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C25H30N2O6S MolecularWeight: 486.5805

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)OCC(=O)N3CCC4=CC=CC=C4C3

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)OCC(=O)N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C25H30N2O6S/c1-32-23-11-10-21(34(30,31)27-13-6-2-3-7-14-27)16-22(23)25(29)33-18-24(28)26-15-12-19-8-4-5-9-20(19)17-26/h4-5,8-11,16H,2-3,6-7,12-15,17-18H2,1H3