2-ethanoyl-8-(isoquinolin-1-ylsulfonylamino)-6-oxidanylidene-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxylic acid

Systemtic Name: 2-ethanoyl-8-(isoquinolin-1-ylsulfonylamino)-6-oxidanylidene-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxylic acid Openeye Name: 2-acetyl-8-(1-isoquinolylsulfonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxylic acid CAS Name: 2-acetyl-8-(1-isoquinolinylsulfonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxylic acid IUPAC Name: 2-acetyl-8-(isoquinolin-1-ylsulfonylamino)-6-oxo-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxylic acid Traditional Name: 2-acetyl-8-(1-isoquinolylsulfonylamino)-6-keto-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazin[1,2-a]azocine-4-carboxylic acid Formula: C22H26N4O6S MolecularWeight: 474.53004

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CC2CCCC(CC(=O)N2C(C1)C(=O)O)NS(=O)(=O)C3=NC=CC4=CC=CC=C43

Isomeric SMILES

CC(=O)N1CC2CCCC(CC(=O)N2C(C1)C(=O)O)NS(=O)(=O)C3=NC=CC4=CC=CC=C43

InChI

InChI=1S/C22H26N4O6S/c1-14(27)25-12-17-7-4-6-16(11-20(28)26(17)19(13-25)22(29)30)24-33(31,32)21-18-8-3-2-5-15(18)9-10-23-21/h2-3,5,8-10,16-17,19,24H,4,6-7,11-13H2,1H3,(H,29,30)