Metabolite Verapamil metabolite D-617
- Name
- Verapamil metabolite D-617
- Description
- Not Available
- Structure
Structure for Verapamil metabolite D-617
- Synonyms
- Not Available
- UNII
- L49D7PR96D
- CAS number
- Not Available
- Weight
- Average: 290.4005
Monoisotopic: 290.199428086 - Chemical Formula
- C17H26N2O2
- InChI Key
- WLOBUUJURNEQCL-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3
- IUPAC Name
- 2-(3,4-dimethoxyphenyl)-5-(methylamino)-2-(propan-2-yl)pentanenitrile
- SMILES
- CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(OC)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.0230193 predictedDarkChem Lite v0.1.0 [M-H]- 178.36296 predictedDeepCCS 1.0 (2019) [M+H]+ 188.4575193 predictedDarkChem Lite v0.1.0 [M+H]+ 180.72096 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.2076193 predictedDarkChem Lite v0.1.0 [M+Na]+ 186.81412 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013962
- ChemSpider
- 84112
- BindingDB
- 50418097
- ChEBI
- 83528
- ChEMBL
- CHEMBL1743342
- Predicted Properties
Property Value Source Water Solubility 0.0255 mg/mL ALOGPS logP 3.18 ALOGPS logP 2.96 Chemaxon logS -4.1 ALOGPS pKa (Strongest Basic) 10.54 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.28 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 85.06 m3·mol-1 Chemaxon Polarizability 34.06 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