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

Systemtic Name: 7-(isoquinolin-1-ylcarbonylamino)-6-oxidanylidene-2-propylsulfonyl-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxylic acid Openeye Name: 7-(isoquinoline-1-carbonylamino)-6-oxo-2-propylsulfonyl-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxylic acid CAS Name: 7-[[1-isoquinolinyl(oxo)methyl]amino]-6-oxo-2-propylsulfonyl-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxylic acid IUPAC Name: 7-(isoquinoline-1-carbonylamino)-6-oxo-2-propylsulfonyl-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazino[1,2-a]azocine-4-carboxylic acid Traditional Name: 7-(isoquinoline-1-carbonylamino)-6-keto-2-propylsulfonyl-3,4,7,8,9,10,11,11a-octahydro-1H-pyrazin[1,2-a]azocine-4-carboxylic acid Formula: C24H30N4O6S MolecularWeight: 502.5832

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Descriptors Computed from Structure

Canonical SMILES:

CCCS(=O)(=O)N1CC2CCCCC(C(=O)N2C(C1)C(=O)O)NC(=O)C3=NC=CC4=CC=CC=C43

Isomeric SMILES

CCCS(=O)(=O)N1CC2CCCCC(C(=O)N2C(C1)C(=O)O)NC(=O)C3=NC=CC4=CC=CC=C43

InChI

InChI=1S/C24H30N4O6S/c1-2-13-35(33,34)27-14-17-8-4-6-10-19(23(30)28(17)20(15-27)24(31)32)26-22(29)21-18-9-5-3-7-16(18)11-12-25-21/h3,5,7,9,11-12,17,19-20H,2,4,6,8,10,13-15H2,1H3,(H,26,29)(H,31,32)