3-butyl-1-[3-chloranyl-2-[(1-oxidanylidene-3,8a-dihydroisoquinolin-2-yl)methyl]phenyl]sulfonyl-pyrrolidine-2-carboxylic acid

Systemtic Name: 3-butyl-1-[3-chloranyl-2-[(1-oxidanylidene-3,8a-dihydroisoquinolin-2-yl)methyl]phenyl]sulfonyl-pyrrolidine-2-carboxylic acid Openeye Name: 3-butyl-1-[3-chloro-2-[(1-oxo-3,8a-dihydroisoquinolin-2-yl)methyl]phenyl]sulfonyl-pyrrolidine-2-carboxylic acid CAS Name: 3-butyl-1-[3-chloro-2-[(1-oxo-3,8a-dihydroisoquinolin-2-yl)methyl]phenyl]sulfonyl-2-pyrrolidinecarboxylic acid IUPAC Name: 3-butyl-1-[3-chloro-2-[(1-oxo-3,8a-dihydroisoquinolin-2-yl)methyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid Traditional Name: 3-butyl-1-[3-chloro-2-[(1-keto-3,8a-dihydroisoquinolin-2-yl)methyl]phenyl]sulfonyl-proline Formula: C25H29ClN2O5S MolecularWeight: 505.02616

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1CCN(C1C(=O)O)S(=O)(=O)C2=C(C(=CC=C2)Cl)CN3CC=C4C=CC=CC4C3=O

Isomeric SMILES

CCCCC1CCN(C1C(=O)O)S(=O)(=O)C2=C(C(=CC=C2)Cl)CN3CC=C4C=CC=CC4C3=O

InChI

InChI=1S/C25H29ClN2O5S/c1-2-3-7-18-13-15-28(23(18)25(30)31)34(32,33)22-11-6-10-21(26)20(22)16-27-14-12-17-8-4-5-9-19(17)24(27)29/h4-6,8-12,18-19,23H,2-3,7,13-16H2,1H3,(H,30,31)