2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-[(1,1,1,3,3,3-2H6)propan-2-yl]pentanenitrile hydrochloride

• ChemBase ID: 179488
• Molecular Formular: C27H39ClN2O4
• Molecular Mass: 491.06256
• Monoisotopic Mass: 490.25983542
• SMILES: c1(c(ccc(c1)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C)OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1OC)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C.Cl
• InChI: InChI=1S/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H
• InChIKey: DOQPXTMNIUCOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-[(1,1,1,3,3,3-^2H₆)propan-2-yl]pentanenitrile hydrochloride
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-[(1,1,1,3,3,3-^2H₆)propan-2-yl]pentanenitrile hydrochloride
• Synonyms: α-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-α-(1-methylethyl)-benzeneacetonitrile-d6 Hydrochloride; Berkatens-d6; Calan-d6; Cardibeltin-d6; Dignover-d6; Isoptin-d6; Veracim-d6; Veramex-d6; Zolvera-d6; Verapamil-d6 Hydrochloride

Database IDs

• PubChem SID: 164235398
• PubChem CID: 46783238

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6246759
• LogD (pH = 7.4): 2.7877045
• Log P: 5.0431857
• Molar Refractivity: 132.6479 cm^3
• Polarizability: 51.541096 Å^3
• Polar Surface Area: 63.95 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; Methanol
• Apperance: White Solid
• Melting Point: >142°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - V125002

A deuterated calcium channel blocker. Antihypertensive; antianginal; antiarrhythmic (class IV).

REFERENCES

• Atlas, D, and Adler, M.: Proc. Natl. Acad. Sci. USA, 78, 1237 (1981)
• Janis, R., et al.: Adv. Drug. Res., 16, 309 (1987)