A Quantum Chemical Conformational Study of some Novel Cardiotonic Agents

Department of Chemistry, Lady Keane College, Shillong·793 001

Manuscript received 28 January 1992 revised 25 September 1992, accepted 29 October 1992

Ethyl 5-cyano-1,6-dihydro-6-oxo-3-pyridine carboxylates are recently reported compounds which exhibit cardiotonic activities. Ab initio MO calculations at the STO-3G level on the molecular geometries of three (methyl, Isopropyl and tert butyl) 2-substituted analogus of these compounds are reported. The preferred positions in the calculated energy surfaces are compared with their crystal geometries. The results indicate that the substitution pattern at the 2-position is primarily responsible for the cardiotonic potencies of these compounds.