Metabolite Verapamil metabolite D-620
- Name
- Verapamil metabolite D-620
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 1HT7NT1N2O
- CAS number
- Not Available
- Weight
- Average: 276.374
Monoisotopic: 276.183778022 - Chemical Formula
- C16H24N2O2
- InChI Key
- UCWOSFAANAZHKR-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H24N2O2/c1-12(2)16(11-18,8-5-9-17)13-6-7-14(19-3)15(10-13)20-4/h6-7,10,12H,5,8-9,17H2,1-4H3
- IUPAC Name
- 5-amino-2-(3,4-dimethoxyphenyl)-2-(propan-2-yl)pentanenitrile
- SMILES
- COC1=C(OC)C=C(C=C1)C(CCCN)(C#N)C(C)C
- Reactions
- Verapamil O-Desmethylverapamil (D-702)
- O-Desmethylverapamil (D-702) Verapamil metabolite D-620
- Verapamil Verapamil metabolite D-617
- Verapamil metabolite D-617 Verapamil metabolite D-620
- Verapamil metabolite D-617 Verapamil metabolite PR-25
- Verapamil Norverapamil
- Norverapamil Verapamil metabolite D-715 (PR-22)
- Norverapamil 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]- 166.10014 predictedDeepCCS 1.0 (2019) [M+H]+ 168.45815 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.55128 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0245728
- ChemSpider
- 141913
- Predicted Properties
Property Value Source Water Solubility 0.0244 mg/mL ALOGPS logP 2.57 ALOGPS logP 2.53 Chemaxon logS -4 ALOGPS pKa (Strongest Basic) 10.2 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 68.27 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 80.28 m3·mol-1 Chemaxon Polarizability 31.85 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon