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

Systemtic Name: methyl 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-6-ethyl-2-methoxy-4-oxidanylidene-7-(2-phenylethynyl)-1-propyl-quinoline-3-carboperoxoate Openeye Name: methyl 5-[(2,4-diaminopyrimidin-5-yl)methyl]-6-ethyl-2-methoxy-4-oxo-7-(2-phenylethynyl)-1-propyl-quinoline-3-carboperoxoate CAS Name: 5-[(2,4-diamino-5-pyrimidinyl)methyl]-6-ethyl-2-methoxy-4-oxo-7-(2-phenylethynyl)-1-propyl-3-quinolinecarboperoxoic acid methyl ester IUPAC Name: methyl 5-[(2,4-diaminopyrimidin-5-yl)methyl]-6-ethyl-2-methoxy-4-oxo-7-(2-phenylethynyl)-1-propylquinoline-3-carboperoxoate Traditional Name: 5-[(2,4-diaminopyrimidin-5-yl)methyl]-6-ethyl-4-keto-2-methoxy-7-(2-phenylethynyl)-1-propyl-quinoline-3-carboperoxoic acid methyl ester Formula: C30H31N5O5 MolecularWeight: 541.59764

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=C(C(=C2)C#CC3=CC=CC=C3)CC)CC4=CN=C(N=C4N)N)C(=O)C(=C1OC)C(=O)OOC

Isomeric SMILES

CCCN1C2=C(C(=C(C(=C2)C#CC3=CC=CC=C3)CC)CC4=CN=C(N=C4N)N)C(=O)C(=C1OC)C(=O)OOC

InChI

InChI=1S/C30H31N5O5/c1-5-14-35-23-16-19(13-12-18-10-8-7-9-11-18)21(6-2)22(15-20-17-33-30(32)34-27(20)31)24(23)26(36)25(28(35)38-3)29(37)40-39-4/h7-11,16-17H,5-6,14-15H2,1-4H3,(H4,31,32,33,34)