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

• ChemBase ID: 227294
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(C2N3CC4(C(=O)C(CN2C4)(C3)CC)CC)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: CCC12CN3CC(C2=O)(CN(C1)C3c1cc2ccccc2[nH]c1=O)CC
• InChI: InChI=1S/C21H25N3O2/c1-3-20-10-23-12-21(4-2,19(20)26)13-24(11-20)18(23)15-9-14-7-5-6-8-16(14)22-17(15)25/h5-9,18H,3-4,10-13H2,1-2H3,(H,22,25)
• InChIKey: OUBZOEGNKBJWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283204
• PubChem CID: 71754424

CALCULATED PROPERTIES

• Acid pKa: 13.375988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5818572
• LogD (pH = 7.4): 3.2877183
• Log P: 3.3109045
• Molar Refractivity: 102.7497 cm^3
• Polarizability: 39.188946 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds