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

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 2-(4-chlorophenyl)quinoline-4-carboxylate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate CAS Name: 2-(4-chlorophenyl)-4-quinolinecarboxylic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate Traditional Name: 2-(4-chlorophenyl)cinchoninic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C29H28ClN5O4 MolecularWeight: 546.01672

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=C(C=C5)Cl)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=C(C=C5)Cl)CCC

InChI

InChI=1S/C29H28ClN5O4/c1-3-5-15-35-26-25(27(36)33-29(35)38)34(14-4-2)24(32-26)17-39-28(37)21-16-23(18-10-12-19(30)13-11-18)31-22-9-7-6-8-20(21)22/h6-13,16H,3-5,14-15,17H2,1-2H3,(H,33,36,38)