5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol

• ChemBase ID: 1175
• Molecular Formular: C32H36N4O5
• Molecular Mass: 556.65204
• Monoisotopic Mass: 556.26857027
• SMILES: CCC1(C(=O)NC(=O)NC1=O)c1ccccc1.COc1cc2c(ccnc2cc1)C(C1CC2CCN1CC2C=C)O
• Canonical SMILES: CCC1(C(=O)NC(=O)NC1=O)c1ccccc1.C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O
• InChI: InChI=1S/C20H24N2O2.C12H12N2O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;3-7H,2H2,1H3,(H2,13,14,15,16,17)
• InChIKey: YHRUERMOPBDCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol
• IUPAC Traditional name: phenobarbital quinidine, dihydrate
• Synonyms: Quinidine barbiturate

Database IDs

• PubChem SID: 162103319
• PubChem CID: 53461739

CALCULATED PROPERTIES

• Acid pKa: 13.892048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7213722
• LogD (pH = 7.4): 0.863951
• Log P: 2.513464
• Molar Refractivity: 94.6936 cm^3
• Polarizability: 38.350784 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

DrugBank - DB01346

• Drug Groups: approved
• Description: The administration of quinidine derivatives helps to observe various skin and mucosal reactions. A papulopurpuric eruption in a patient (without thrombopenia) can be developed who is taking quinidine phenylethyl barbiturate intermittently and at reintroduction.(PMID: 9739909)