3-{5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 226707
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(C2N3CC4(CN2CC(C3)(C4)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)C)C
• InChI: InChI=1S/C21H27N3O/c1-13-5-14(2)17-15(6-13)7-16(18(25)22-17)19-23-9-20(3)8-21(4,11-23)12-24(19)10-20/h5-7,19H,8-12H2,1-4H3,(H,22,25)
• InChIKey: RGJDENDEGUPRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282617
• PubChem CID: 71753861

CALCULATED PROPERTIES

• Acid pKa: 13.823917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.772293
• LogD (pH = 7.4): 3.5734365
• Log P: 3.6039588
• Molar Refractivity: 102.8851 cm^3
• Polarizability: 38.973057 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds