tert-butyl 4-[[7-(3-imidazol-1-ylprop-1-ynyl)-3-oxidanylidene-isoquinolin-2-yl]methyl]benzoate

Systemtic Name: tert-butyl 4-[[7-(3-imidazol-1-ylprop-1-ynyl)-3-oxidanylidene-isoquinolin-2-yl]methyl]benzoate Openeye Name: tert-butyl 4-[[7-(3-imidazol-1-ylprop-1-ynyl)-3-oxo-2-isoquinolyl]methyl]benzoate CAS Name: 4-[[7-[3-(1-imidazolyl)prop-1-ynyl]-3-oxo-2-isoquinolinyl]methyl]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[7-(3-imidazol-1-ylprop-1-ynyl)-3-oxoisoquinolin-2-yl]methyl]benzoate Traditional Name: 4-[[7-(3-imidazol-1-ylprop-1-ynyl)-3-keto-2-isoquinolyl]methyl]benzoic acid tert-butyl ester Formula: C27H25N3O3 MolecularWeight: 439.5057

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=CC=C(C=C1)CN2C=C3C=C(C=CC3=CC2=O)C#CCN4C=CN=C4

Isomeric SMILES

CC(C)(C)OC(=O)C1=CC=C(C=C1)CN2C=C3C=C(C=CC3=CC2=O)C#CCN4C=CN=C4

InChI

InChI=1S/C27H25N3O3/c1-27(2,3)33-26(32)22-9-7-21(8-10-22)17-30-18-24-15-20(6-11-23(24)16-25(30)31)5-4-13-29-14-12-28-19-29/h6-12,14-16,18-19H,13,17H2,1-3H3