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

• ChemBase ID: 226668
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C12(C(=O)C3(CN(C(N(C2)C3)c2c3c(nccc3)c(cc2)O)C1)CCCC)C
• Canonical SMILES: CCCCC12CN3CC(C2=O)(CN(C1)C3c1ccc(c2c1cccn2)O)C
• InChI: InChI=1S/C22H27N3O2/c1-3-4-9-22-13-24-11-21(2,20(22)27)12-25(14-22)19(24)16-7-8-17(26)18-15(16)6-5-10-23-18/h5-8,10,19,26H,3-4,9,11-14H2,1-2H3
• InChIKey: WJLJLTNGJJVVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282578
• PubChem CID: 71753826

CALCULATED PROPERTIES

• Acid pKa: 8.800987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2846365
• LogD (pH = 7.4): 4.057054
• Log P: 4.1035366
• Molar Refractivity: 104.7158 cm^3
• Polarizability: 42.445488 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds