tert-butyl 2-[6-[2-(4-carbamimidoylphenyl)ethynyl]-1-oxidanylidene-3,4-dihydroisoquinolin-2-yl]ethanoate

Systemtic Name: tert-butyl 2-[6-[2-(4-carbamimidoylphenyl)ethynyl]-1-oxidanylidene-3,4-dihydroisoquinolin-2-yl]ethanoate Openeye Name: tert-butyl 2-[6-[2-(4-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate CAS Name: 2-[6-[2-(4-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[6-[2-(4-carbamimidoylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate Traditional Name: 2-[6-[2-(4-amidinophenyl)ethynyl]-1-keto-3,4-dihydroisoquinolin-2-yl]acetic acid tert-butyl ester Formula: C24H25N3O3 MolecularWeight: 403.4736

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CN1CCC2=C(C1=O)C=CC(=C2)C#CC3=CC=C(C=C3)C(=N)N

Isomeric SMILES

CC(C)(C)OC(=O)CN1CCC2=C(C1=O)C=CC(=C2)C#CC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C24H25N3O3/c1-24(2,3)30-21(28)15-27-13-12-19-14-17(8-11-20(19)23(27)29)5-4-16-6-9-18(10-7-16)22(25)26/h6-11,14H,12-13,15H2,1-3H3,(H3,25,26)