tert-butyl 3-(3-carbamimidoylphenyl)-2-[6-(1-ethanimidoylpiperidin-4-yl)oxy-1-oxidanylidene-3,4-dihydroisoquinolin-2-yl]propanoate

Systemtic Name: tert-butyl 3-(3-carbamimidoylphenyl)-2-[6-(1-ethanimidoylpiperidin-4-yl)oxy-1-oxidanylidene-3,4-dihydroisoquinolin-2-yl]propanoate Openeye Name: tert-butyl 3-(3-carbamimidoylphenyl)-2-[6-[(1-ethanimidoyl-4-piperidyl)oxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate CAS Name: 3-(3-carbamimidoylphenyl)-2-[6-[[1-(1-iminoethyl)-4-piperidinyl]oxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid tert-butyl ester IUPAC Name: tert-butyl 3-(3-carbamimidoylphenyl)-2-[6-(1-ethanimidoylpiperidin-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate Traditional Name: 2-[6-[(1-acetimidoyl-4-piperidyl)oxy]-1-keto-3,4-dihydroisoquinolin-2-yl]-3-(3-amidinophenyl)propionic acid tert-butyl ester Formula: C30H39N5O4 MolecularWeight: 533.66176

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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)OC(C)(C)C

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)OC(C)(C)C

InChI

InChI=1S/C30H39N5O4/c1-19(31)34-13-11-23(12-14-34)38-24-8-9-25-21(18-24)10-15-35(28(25)36)26(29(37)39-30(2,3)4)17-20-6-5-7-22(16-20)27(32)33/h5-9,16,18,23,26,31H,10-15,17H2,1-4H3,(H3,32,33)