[(1S)-1-[(2S,3S)-1-(2-ethyl-4-oxidanylidene-quinazolin-3-yl)-3-methyl-aziridin-2-yl]ethyl] 4-nitrobenzoate

Systemtic Name: [(1S)-1-[(2S,3S)-1-(2-ethyl-4-oxidanylidene-quinazolin-3-yl)-3-methyl-aziridin-2-yl]ethyl] 4-nitrobenzoate Openeye Name: [(1S)-1-[(2S,3S)-1-(2-ethyl-4-oxo-quinazolin-3-yl)-3-methyl-aziridin-2-yl]ethyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(1S)-1-[(2S,3S)-1-(2-ethyl-4-oxo-3-quinazolinyl)-3-methyl-2-aziridinyl]ethyl] ester IUPAC Name: [(1S)-1-[(2S,3S)-1-(2-ethyl-4-oxoquinazolin-3-yl)-3-methylaziridin-2-yl]ethyl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(1S)-1-[(2S,3S)-1-(2-ethyl-4-keto-quinazolin-3-yl)-3-methyl-ethylenimin-2-yl]ethyl] ester Formula: C22H22N4O5 MolecularWeight: 422.43388

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC2=CC=CC=C2C(=O)N1N3C(C3C(C)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C

Isomeric SMILES

CCC1=NC2=CC=CC=C2C(=O)N1N3[C@H]([C@H]3[C@H](C)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C

InChI

InChI=1S/C22H22N4O5/c1-4-19-23-18-8-6-5-7-17(18)21(27)25(19)24-13(2)20(24)14(3)31-22(28)15-9-11-16(12-10-15)26(29)30/h5-14,20H,4H2,1-3H3/t13-,14-,20-,24?/m0/s1