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

• ChemBase ID: 227110
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: c1(C2N3CC4(C(=O)C(C3)(CN2C4)CCCC)C)c(=O)[nH]c2c(c1)ccc(c2)OC
• Canonical SMILES: CCCCC12CN3CC(C2=O)(CN(C1)C3c1cc2ccc(cc2[nH]c1=O)OC)C
• InChI: InChI=1S/C23H29N3O3/c1-4-5-8-23-13-25-11-22(2,21(23)28)12-26(14-23)20(25)17-9-15-6-7-16(29-3)10-18(15)24-19(17)27/h6-7,9-10,20H,4-5,8,11-14H2,1-3H3,(H,24,27)
• InChIKey: FZHOGHJCVXTXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283020
• PubChem CID: 71754247

CALCULATED PROPERTIES

• Acid pKa: 13.031237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0838459
• LogD (pH = 7.4): 3.5855918
• Log P: 3.597802
• Molar Refractivity: 113.8139 cm^3
• Polarizability: 43.547337 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds