Metabolite O-Desmethylverapamil (D-702)
- Name
- O-Desmethylverapamil (D-702)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 440.575
Monoisotopic: 440.26750765 - Chemical Formula
- C26H36N2O4
- InChI Key
- OAAPYTCHFIIVON-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-24(31-5)25(17-21)32-6)13-7-14-28(3)15-12-20-8-10-23(30-4)22(29)16-20/h8-11,16-17,19,29H,7,12-15H2,1-6H3
- IUPAC Name
- 2-(3,4-dimethoxyphenyl)-5-{[2-(3-hydroxy-4-methoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
- SMILES
- COC1=C(O)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1
- Reactions
- Verapamil O-Desmethylverapamil (D-702)
- O-Desmethylverapamil (D-702) Verapamil metabolite D-620
- Verapamil O-Desmethylverapamil (D-702)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 229.8748078 predictedDarkChem Lite v0.1.0 [M-H]- 209.27916 predictedDeepCCS 1.0 (2019) [M+H]+ 230.2049078 predictedDarkChem Lite v0.1.0 [M+H]+ 211.63716 predictedDeepCCS 1.0 (2019) [M+Na]+ 230.1132078 predictedDarkChem Lite v0.1.0 [M+Na]+ 217.84865 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013961
- ChemSpider
- 35032779
- ChEBI
- 175551
- Predicted Properties
Property Value Source Water Solubility 0.00862 mg/mL ALOGPS logP 4.57 ALOGPS logP 4.41 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 10.27 Chemaxon pKa (Strongest Basic) 9.44 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 74.95 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 128.17 m3·mol-1 Chemaxon Polarizability 50.8 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon