4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxidanylidene-quinazolin-6-yl]methyl-prop-2-ynyl-amino]benzoic acid

Systemtic Name: 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxidanylidene-quinazolin-6-yl]methyl-prop-2-ynyl-amino]benzoic acid Openeye Name: 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-quinazolin-6-yl]methyl-prop-2-ynyl-amino]benzoic acid CAS Name: 4-[[3-[(2,2-dimethyl-1-oxopropoxy)methyl]-2-methyl-4-oxo-6-quinazolinyl]methyl-prop-2-ynylamino]benzoic acid IUPAC Name: 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid Traditional Name: 4-[[4-keto-2-methyl-3-(pivaloyloxymethyl)quinazolin-6-yl]methyl-propargyl-amino]benzoic acid Formula: C26H27N3O5 MolecularWeight: 461.50968

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(C=C(C=C2)CN(CC#C)C3=CC=C(C=C3)C(=O)O)C(=O)N1COC(=O)C(C)(C)C

Isomeric SMILES

CC1=NC2=C(C=C(C=C2)CN(CC#C)C3=CC=C(C=C3)C(=O)O)C(=O)N1COC(=O)C(C)(C)C

InChI

InChI=1S/C26H27N3O5/c1-6-13-28(20-10-8-19(9-11-20)24(31)32)15-18-7-12-22-21(14-18)23(30)29(17(2)27-22)16-34-25(33)26(3,4)5/h1,7-12,14H,13,15-16H2,2-5H3,(H,31,32)