[3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 2-methylquinoline-4-carboxylate

Systemtic Name: [3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 2-methylquinoline-4-carboxylate Openeye Name: (3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl 2-methylquinoline-4-carboxylate CAS Name: 2-methyl-4-quinolinecarboxylic acid (3-butyl-7-methyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-methylquinoline-4-carboxylate Traditional Name: 2-methylcinchoninic acid (3-butyl-2,6-diketo-7-methyl-purin-8-yl)methyl ester Formula: C22H23N5O4 MolecularWeight: 421.44912

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC(=NC4=CC=CC=C43)C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC(=NC4=CC=CC=C43)C)C

InChI

InChI=1S/C22H23N5O4/c1-4-5-10-27-19-18(20(28)25-22(27)30)26(3)17(24-19)12-31-21(29)15-11-13(2)23-16-9-7-6-8-14(15)16/h6-9,11H,4-5,10,12H2,1-3H3,(H,25,28,30)