Metabolite N-desmethylzopiclone
- Name
- N-desmethylzopiclone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 374.782
Monoisotopic: 374.089416083 - Chemical Formula
- C16H15ClN6O3
- InChI Key
- CGSFZSTXVVJLIX-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H15ClN6O3/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22/h1-4,9,15,18H,5-8H2
- IUPAC Name
- 6-(5-chloropyridin-2-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-b]pyrazin-5-yl piperazine-1-carboxylate
- SMILES
- ClC1=CN=C(C=C1)N1C(OC(=O)N2CCNCC2)C2=NC=CN=C2C1=O
- Reactions
- Zopiclone N-desmethylzopiclone
- Eszopiclone N-desmethylzopiclone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.3160865 predictedDarkChem Lite v0.1.0 [M-H]- 174.74913 predictedDeepCCS 1.0 (2019) [M+H]+ 188.0404865 predictedDarkChem Lite v0.1.0 [M+H]+ 177.10713 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.2188865 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.86778 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060541
- ChemSpider
- 143002
- Predicted Properties
Property Value Source Water Solubility 0.279 mg/mL ALOGPS logP 0.66 ALOGPS logP -0.093 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 8.22 Chemaxon pKa (Strongest Basic) 7.6 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 100.55 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 90.59 m3·mol-1 Chemaxon Polarizability 36.07 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon