3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxidanylidene-3,4-dihydroisoquinolin-2-yl]octanoic acid

Systemtic Name: 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxidanylidene-3,4-dihydroisoquinolin-2-yl]octanoic acid Openeye Name: 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoic acid CAS Name: 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoic acid IUPAC Name: 3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoic acid Traditional Name: 3-[6-(4-amidinobenzyl)oxy-1-keto-3,4-dihydroisoquinolin-2-yl]caprylic acid Formula: C25H31N3O4 MolecularWeight: 437.53134

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(CC(=O)O)N1CCC2=C(C1=O)C=CC(=C2)OCC3=CC=C(C=C3)C(=N)N

Isomeric SMILES

CCCCCC(CC(=O)O)N1CCC2=C(C1=O)C=CC(=C2)OCC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C25H31N3O4/c1-2-3-4-5-20(15-23(29)30)28-13-12-19-14-21(10-11-22(19)25(28)31)32-16-17-6-8-18(9-7-17)24(26)27/h6-11,14,20H,2-5,12-13,15-16H2,1H3,(H3,26,27)(H,29,30)