3-(3-carbamimidoylphenyl)-2-[6-(1-ethanimidoylpiperidin-4-yl)oxy-1-oxidanylidene-3,4-dihydroisoquinolin-2-yl]propanoic acid

Systemtic Name: 3-(3-carbamimidoylphenyl)-2-[6-(1-ethanimidoylpiperidin-4-yl)oxy-1-oxidanylidene-3,4-dihydroisoquinolin-2-yl]propanoic acid Openeye Name: 3-(3-carbamimidoylphenyl)-2-[6-[(1-ethanimidoyl-4-piperidyl)oxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid CAS Name: 3-(3-carbamimidoylphenyl)-2-[6-[[1-(1-iminoethyl)-4-piperidinyl]oxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid IUPAC Name: 3-(3-carbamimidoylphenyl)-2-[6-(1-ethanimidoylpiperidin-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid Traditional Name: 2-[6-[(1-acetimidoyl-4-piperidyl)oxy]-1-keto-3,4-dihydroisoquinolin-2-yl]-3-(3-amidinophenyl)propionic acid Formula: C26H31N5O4 MolecularWeight: 477.55544

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Descriptors Computed from Structure

Canonical SMILES:

CC(=N)N1CCC(CC1)OC2=CC3=C(C=C2)C(=O)N(CC3)C(CC4=CC=CC(=C4)C(=N)N)C(=O)O

Isomeric SMILES

CC(=N)N1CCC(CC1)OC2=CC3=C(C=C2)C(=O)N(CC3)C(CC4=CC=CC(=C4)C(=N)N)C(=O)O

InChI

InChI=1S/C26H31N5O4/c1-16(27)30-10-8-20(9-11-30)35-21-5-6-22-18(15-21)7-12-31(25(22)32)23(26(33)34)14-17-3-2-4-19(13-17)24(28)29/h2-6,13,15,20,23,27H,7-12,14H2,1H3,(H3,28,29)(H,33,34)