5,7-dimethyl-2-(8-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 226966
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(C2N3CC4(C(=O)C(C3)(CN2C4)C)C)c(=O)[nH]c2c(c1)cccc2C
• Canonical SMILES: O=C1C2(C)CN3CC1(C)CN(C2)C3c1cc2cccc(c2[nH]c1=O)C
• InChI: InChI=1S/C20H23N3O2/c1-12-5-4-6-13-7-14(16(24)21-15(12)13)17-22-8-19(2)9-23(17)11-20(3,10-22)18(19)25/h4-7,17H,8-11H2,1-3H3,(H,21,24)
• InChIKey: JTMAQHPIQAYAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2-(8-methyl-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-(8-methyl-2-oxo-1H-quinolin-3-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164282876
• PubChem CID: 71754109

CALCULATED PROPERTIES

• Acid pKa: 13.512803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4721513
• LogD (pH = 7.4): 2.9249017
• Log P: 2.9351885
• Molar Refractivity: 98.5889 cm^3
• Polarizability: 37.269886 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