(3-nitrophenyl)methyl 4-[(2-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoate

Systemtic Name: (3-nitrophenyl)methyl 4-[(2-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoate Openeye Name: (3-nitrophenyl)methyl 4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoate CAS Name: 4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoic acid (3-nitrophenyl)methyl ester IUPAC Name: (3-nitrophenyl)methyl 4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoate Traditional Name: 4-[(4-keto-2-methyl-1H-quinazolin-6-yl)methyl-propargyl-amino]benzoic acid (3-nitrobenzyl) ester Formula: C27H22N4O5 MolecularWeight: 482.48738

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(CC#C)C3=CC=C(C=C3)C(=O)OCC4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=NC(=O)C2=C(N1)C=CC(=C2)CN(CC#C)C3=CC=C(C=C3)C(=O)OCC4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C27H22N4O5/c1-3-13-30(16-19-7-12-25-24(15-19)26(32)29-18(2)28-25)22-10-8-21(9-11-22)27(33)36-17-20-5-4-6-23(14-20)31(34)35/h1,4-12,14-15H,13,16-17H2,2H3,(H,28,29,32)