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

• ChemBase ID: 226973
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(C2N3CC4(C(=O)C(CN2C4)(C3)C)C)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C1C2(C)CN3CC1(C)CN(C2)C3c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C19H21N3O2/c1-18-8-21-10-19(2,17(18)24)11-22(9-18)16(21)13-7-12-5-3-4-6-14(12)20-15(13)23/h3-7,16H,8-11H2,1-2H3,(H,20,23)
• InChIKey: CRUIZHFQCHXNST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282883
• PubChem CID: 71754116

CALCULATED PROPERTIES

• Acid pKa: 13.375988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.975956
• LogD (pH = 7.4): 2.4120834
• Log P: 2.421767
• Molar Refractivity: 93.5477 cm^3
• Polarizability: 35.50488 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds