[3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 1-(5-cyanopyridin-2-yl)piperidine-4-carboxylate

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 1-(5-cyanopyridin-2-yl)piperidine-4-carboxylate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 1-(5-cyano-2-pyridyl)piperidine-4-carboxylate CAS Name: 1-(5-cyano-2-pyridinyl)-4-piperidinecarboxylic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 1-(5-cyanopyridin-2-yl)piperidine-4-carboxylate Traditional Name: 1-(5-cyano-2-pyridyl)isonipecotic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C25H31N7O4 MolecularWeight: 493.55814

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3CCN(CC3)C4=NC=C(C=C4)C#N)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3CCN(CC3)C4=NC=C(C=C4)C#N)CCC

InChI

InChI=1S/C25H31N7O4/c1-3-5-11-32-22-21(23(33)29-25(32)35)31(10-4-2)20(28-22)16-36-24(34)18-8-12-30(13-9-18)19-7-6-17(14-26)15-27-19/h6-7,15,18H,3-5,8-13,16H2,1-2H3,(H,29,33,35)