2-(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 227050
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(C2N3CC4(C(=O)C(CN2C4)(C3)C)C)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)C1N2CC3(CN1CC(C2)(C3=O)C)C
• InChI: InChI=1S/C21H25N3O2/c1-12-5-13(2)16-14(6-12)7-15(17(25)22-16)18-23-8-20(3)9-24(18)11-21(4,10-23)19(20)26/h5-7,18H,8-11H2,1-4H3,(H,22,25)
• InChIKey: HVKGMCIIIIUWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: 2-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164282960
• PubChem CID: 71754189

CALCULATED PROPERTIES

• Acid pKa: 13.823912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9728675
• LogD (pH = 7.4): 3.4378633
• Log P: 3.4486098
• Molar Refractivity: 103.6301 cm^3
• Polarizability: 39.0341 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds