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

• ChemBase ID: 227002
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: c1(C2N3CC4(C(=O)C(CN2C4)(C3)CCC)CCC)c(=O)[nH]c2c(c1)ccc(c2)OC
• Canonical SMILES: CCCC12CN3CC(C2=O)(CN(C1)C3c1cc2ccc(cc2[nH]c1=O)OC)CCC
• InChI: InChI=1S/C24H31N3O3/c1-4-8-23-12-26-14-24(9-5-2,22(23)29)15-27(13-23)21(26)18-10-16-6-7-17(30-3)11-19(16)25-20(18)28/h6-7,10-11,21H,4-5,8-9,12-15H2,1-3H3,(H,25,28)
• InChIKey: HVYDZYWRMKWEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282912
• PubChem CID: 71754144

CALCULATED PROPERTIES

• Acid pKa: 13.031237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2863224
• LogD (pH = 7.4): 4.017412
• Log P: 4.0423703
• Molar Refractivity: 118.4149 cm^3
• Polarizability: 45.38864 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds