3,5-diethyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 179867
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: C1(=C(NC(=C(C1c1c(OC)cccc1)C(=O)OCC)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1ccccc1OC)C(=O)OCC)C
• InChI: InChI=1S/C20H25NO5/c1-6-25-19(22)16-12(3)21-13(4)17(20(23)26-7-2)18(16)14-10-8-9-11-15(14)24-5/h8-11,18,21H,6-7H2,1-5H3
• InChIKey: CKXAAXUYRZNYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: REV-2686

Database IDs

• PubChem SID: 164235777
• PubChem CID: 989165

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1874673
• LogD (pH = 7.4): 2.427351
• Log P: 2.4314547
• Molar Refractivity: 100.8004 cm^3
• Polarizability: 38.249355 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Calcium antagonist

Product Information

• Application(s): Cardiant,; Vasodilator

REFERENCES

• Scholz GH,Vieweg S,Uhlig M,Thormann M,Klossek P,Goldmann S,Hofmann HJ (1997) Inhibition of thyroid hormone uptake by calcium antagonists of the dihydropyridine class.
• Journal of medicinal chemistry 40, 1530-8