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

• ChemBase ID: 227226
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: C12(C(=O)C3(CN(C(N(C2)C3)c2nc3c(cc2)cccc3)C1)CCCC)C
• Canonical SMILES: CCCCC12CN3CC(C2=O)(CN(C1)C3c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C22H27N3O/c1-3-4-11-22-14-24-12-21(2,20(22)26)13-25(15-22)19(24)18-10-9-16-7-5-6-8-17(16)23-18/h5-10,19H,3-4,11-15H2,1-2H3
• InChIKey: VWOGZIZLQTYLMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283136
• PubChem CID: 71754357

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3803973
• LogD (pH = 7.4): 4.5611897
• Log P: 4.5640583
• Molar Refractivity: 102.3812 cm^3
• Polarizability: 41.870834 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds