Add time:08/08/2019         Source:sciencedirect.com

The X-ray structural characterization of ethyl 5-cyano-1,6-dihydro-2-isopropyl-6-oxo-3-pyridine carboxylate is reported. Its solid state conformation has been compared with that of ethyl 2-methyl- and 2-tert-butyl-5-cyano-1,6-dihydro-6-oxo-3-pyridine carboxylate and with the results of a quantum chemical analysis at MNDO level in order to study the structure-activity relationship. Theoretical data indicate that the 2-substituent appears to be primarily responsible for the potencies and the different inotropic activities (positive or negative) of compounds 1–3.

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