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

• ChemBase ID: 226651
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(C2N3CC4(C(=O)C(CN2C4)(C3)C)C)c(=O)[nH]c2c(c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)C1N2CC3(CN1CC(C2)(C3=O)C)C
• InChI: InChI=1S/C20H23N3O2/c1-12-4-5-13-7-14(16(24)21-15(13)6-12)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: BIWDLTAKPNYZFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282561
• PubChem CID: 71753809

CALCULATED PROPERTIES

• Acid pKa: 13.379702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.470178
• LogD (pH = 7.4): 2.924831
• Log P: 2.9351885
• Molar Refractivity: 98.5889 cm^3
• Polarizability: 37.269016 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