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Structure of the Calcium Channel Antagonist, Nimodipine

Structure of the Calcium Channel Antagonist, Nimodipine

S D Wang, L G Herbette, D G Rhodes

Acta Crystallogr C. 1989 Nov 15;45 ( Pt 11):1748-51.

PMID: 2610963

Abstract:

Isopropyl 2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5- pyridinedicarboxylate, C21H26N2O7, Mr = 418.45, orthorhombic, P2(1)2(1)2(1), a = 12.5897 (6), b = 14.6410 (9), c = 11.636 (1) A, V = 2144.8 (2) A3, Z = 4, Dm = 1.29, Dx = 1.30 g cm-3, lambda(Cu K alpha) = 1.54178 A, mu = 7.77 cm-1, F(000) = 888, T = 298 K, R = 0.047 for 1629 observed reflections. The structure of the title compound is similar to that of related analogs, the nitrophenyl ring being roughly normal to the dihydropyridine ring, which is in a boat conformation (N1 is 10.75 degrees out of the C2-C3-C5-C6 plane; C4 is 19.55 degrees out of plane). The 3,5 substituents are in an extended conformation, away from the 2,6 methyl groups. The nitro group is distal to N1. Structure/activity relationships of 1,4-dihydropyridines are discussed in light of this structure.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP70172962	Nimodipine Related Compound B		70172-96-2	Price

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