5,7-diethyl-2-(8-hydroxyquinolin-5-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 227179
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C12(C(=O)C3(CN(C(N(C1)C3)c1c3c(nccc3)c(cc1)O)C2)CC)CC
• Canonical SMILES: CCC12CN3CC(C2=O)(CN(C1)C3c1ccc(c2c1cccn2)O)CC
• InChI: InChI=1S/C21H25N3O2/c1-3-20-10-23-12-21(4-2,19(20)26)13-24(11-20)18(23)15-7-8-16(25)17-14(15)6-5-9-22-17/h5-9,18,25H,3-4,10-13H2,1-2H3
• InChIKey: VXRPCYVRTQQWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-diethyl-2-(8-hydroxyquinolin-5-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: 5,7-diethyl-2-(8-hydroxyquinolin-5-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164283089
• PubChem CID: 71754311

CALCULATED PROPERTIES

• Acid pKa: 8.801888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6519284
• LogD (pH = 7.4): 3.5945718
• Log P: 3.6589682
• Molar Refractivity: 100.1148 cm^3
• Polarizability: 40.600357 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds