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

Systemtic Name: 4-[[3-(2,2-dimethylpropanoyloxymethyl)-4-oxidanylidene-quinazolin-6-yl]methyl-prop-2-ynyl-amino]benzoic acid Openeye Name: 4-[[3-(2,2-dimethylpropanoyloxymethyl)-4-oxo-quinazolin-6-yl]methyl-prop-2-ynyl-amino]benzoic acid CAS Name: 4-[[3-[(2,2-dimethyl-1-oxopropoxy)methyl]-4-oxo-6-quinazolinyl]methyl-prop-2-ynylamino]benzoic acid IUPAC Name: 4-[[3-(2,2-dimethylpropanoyloxymethyl)-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]benzoic acid Traditional Name: 4-[[4-keto-3-(pivaloyloxymethyl)quinazolin-6-yl]methyl-propargyl-amino]benzoic acid Formula: C25H25N3O5 MolecularWeight: 447.4831

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)OCN1C=NC2=C(C1=O)C=C(C=C2)CN(CC#C)C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(C)(C)C(=O)OCN1C=NC2=C(C1=O)C=C(C=C2)CN(CC#C)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C25H25N3O5/c1-5-12-27(19-9-7-18(8-10-19)23(30)31)14-17-6-11-21-20(13-17)22(29)28(15-26-21)16-33-24(32)25(2,3)4/h1,6-11,13,15H,12,14,16H2,2-4H3,(H,30,31)