methyl 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-1-cyclohexyl-2-methoxy-4-oxidanylidene-7-(2-phenylethynyl)quinoline-3-carboperoxoate

Systemtic Name: methyl 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-1-cyclohexyl-2-methoxy-4-oxidanylidene-7-(2-phenylethynyl)quinoline-3-carboperoxoate Openeye Name: methyl 1-cyclohexyl-5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-oxo-7-(2-phenylethynyl)quinoline-3-carboperoxoate CAS Name: 1-cyclohexyl-5-[(2,4-diamino-5-pyrimidinyl)methyl]-2-methoxy-4-oxo-7-(2-phenylethynyl)-3-quinolinecarboperoxoic acid methyl ester IUPAC Name: methyl 1-cyclohexyl-5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-4-oxo-7-(2-phenylethynyl)quinoline-3-carboperoxoate Traditional Name: 1-cyclohexyl-5-[(2,4-diaminopyrimidin-5-yl)methyl]-4-keto-2-methoxy-7-(2-phenylethynyl)quinoline-3-carboperoxoic acid methyl ester Formula: C31H31N5O5 MolecularWeight: 553.60834

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=O)C2=C(C=C(C=C2N1C3CCCCC3)C#CC4=CC=CC=C4)CC5=CN=C(N=C5N)N)C(=O)OOC

Isomeric SMILES

COC1=C(C(=O)C2=C(C=C(C=C2N1C3CCCCC3)C#CC4=CC=CC=C4)CC5=CN=C(N=C5N)N)C(=O)OOC

InChI

InChI=1S/C31H31N5O5/c1-39-29-26(30(38)41-40-2)27(37)25-21(17-22-18-34-31(33)35-28(22)32)15-20(14-13-19-9-5-3-6-10-19)16-24(25)36(29)23-11-7-4-8-12-23/h3,5-6,9-10,15-16,18,23H,4,7-8,11-12,17H2,1-2H3,(H4,32,33,34,35)