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

• ChemBase ID: 227056
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: C12(C(=O)C3(CN(C(N(C1)C3)c1c3c(nccc3)c(cc1)O)C2)C)C
• Canonical SMILES: O=C1C2(C)CN3CC1(C)CN(C2)C3c1ccc(c2c1cccn2)O
• InChI: InChI=1S/C19H21N3O2/c1-18-8-21-10-19(2,17(18)24)11-22(9-18)16(21)13-5-6-14(23)15-12(13)4-3-7-20-15/h3-7,16,23H,8-11H2,1-2H3
• InChIKey: HBQVNUJOCQQZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282966
• PubChem CID: 71754194

CALCULATED PROPERTIES

• Acid pKa: 8.800511
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0972311
• LogD (pH = 7.4): 2.7330997
• Log P: 2.7698307
• Molar Refractivity: 90.9128 cm^3
• Polarizability: 36.910633 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds