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

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-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] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-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)C(=O)OCC(=O)N2CCC3=CC=CC=C3C2)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC(=O)N2CCC3=CC=CC=C3C2)S(=O)(=O)N4CCCCCC4

InChI

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