methyl 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-1-cyclohexyl-6-ethyl-2-methoxy-4-oxidanylidene-7-(2-phenylethynyl)quinoline-3-carboperoxoate

Systemtic Name: methyl 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-1-cyclohexyl-6-ethyl-2-methoxy-4-oxidanylidene-7-(2-phenylethynyl)quinoline-3-carboperoxoate Openeye Name: methyl 1-cyclohexyl-5-[(2,4-diaminopyrimidin-5-yl)methyl]-6-ethyl-2-methoxy-4-oxo-7-(2-phenylethynyl)quinoline-3-carboperoxoate CAS Name: 1-cyclohexyl-5-[(2,4-diamino-5-pyrimidinyl)methyl]-6-ethyl-2-methoxy-4-oxo-7-(2-phenylethynyl)-3-quinolinecarboperoxoic acid methyl ester IUPAC Name: methyl 1-cyclohexyl-5-[(2,4-diaminopyrimidin-5-yl)methyl]-6-ethyl-2-methoxy-4-oxo-7-(2-phenylethynyl)quinoline-3-carboperoxoate Traditional Name: 1-cyclohexyl-5-[(2,4-diaminopyrimidin-5-yl)methyl]-6-ethyl-4-keto-2-methoxy-7-(2-phenylethynyl)quinoline-3-carboperoxoic acid methyl ester Formula: C33H35N5O5 MolecularWeight: 581.6615

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(C=C1C#CC3=CC=CC=C3)N(C(=C(C2=O)C(=O)OOC)OC)C4CCCCC4)CC5=CN=C(N=C5N)N

Isomeric SMILES

CCC1=C(C2=C(C=C1C#CC3=CC=CC=C3)N(C(=C(C2=O)C(=O)OOC)OC)C4CCCCC4)CC5=CN=C(N=C5N)N

InChI

InChI=1S/C33H35N5O5/c1-4-24-21(16-15-20-11-7-5-8-12-20)18-26-27(25(24)17-22-19-36-33(35)37-30(22)34)29(39)28(32(40)43-42-3)31(41-2)38(26)23-13-9-6-10-14-23/h5,7-8,11-12,18-19,23H,4,6,9-10,13-14,17H2,1-3H3,(H4,34,35,36,37)