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

• ChemBase ID: 226786
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C12(C(=O)C3(CN(C(N(C2)C3)c2c3c(nccc3)c(cc2)O)C1)CCC)C
• Canonical SMILES: CCCC12CN3CC(C2=O)(CN(C1)C3c1ccc(c2c1cccn2)O)C
• InChI: InChI=1S/C21H25N3O2/c1-3-8-21-12-23-10-20(2,19(21)26)11-24(13-21)18(23)15-6-7-16(25)17-14(15)5-4-9-22-17/h4-7,9,18,25H,3,8,10-13H2,1-2H3
• InChIKey: AGVIXYHDRNNREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282696
• PubChem CID: 71753938

CALCULATED PROPERTIES

• Acid pKa: 8.801197
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7885053
• LogD (pH = 7.4): 3.608252
• 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