Metabolite 4-hydroxy-N-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide
- Name
- 4-hydroxy-N-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 294.31
Monoisotopic: 294.100442319 - Chemical Formula
- C17H14N2O3
- InChI Key
- ZZCUZAQEHJPLGL-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H14N2O3/c1-19(11-7-3-2-4-8-11)17(22)14-15(20)12-9-5-6-10-13(12)18-16(14)21/h2-10H,1H3,(H2,18,20,21)
- IUPAC Name
- 4-hydroxy-N-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide
- SMILES
- [H]OC1=C(C(=O)N(C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C(=O)NC2=C1C([H])=C([H])C([H])=C2[H]
- Reactions
- Roquinimex 4-hydroxy-N-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 167.38298 predictedDeepCCS 1.0 (2019) [M+H]+ 169.20789 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.93364 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 14323881
- ChEMBL
- CHEMBL277824
- ZINC
- ZINC000000004885
- Predicted Properties
Property Value Source Water Solubility 0.054 mg/mL ALOGPS logP 1.89 ALOGPS logP 1.73 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 6.03 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 69.64 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 84.64 m3·mol-1 Chemaxon Polarizability 29.68 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon