3-{5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl}-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 226631
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C2N3CC4(CN2CC(C3)(C4)C)C)c(=O)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)C1N2CC3(CN1CC(C2)(C3)C)C
• InChI: InChI=1S/C20H25N3O2/c1-19-8-20(2)11-22(9-19)18(23(10-19)12-20)15-7-13-6-14(25-3)4-5-16(13)21-17(15)24/h4-7,18H,8-12H2,1-3H3,(H,21,24)
• InChIKey: XNEOLKGIXPKBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282541
• PubChem CID: 71753789

CALCULATED PROPERTIES

• Acid pKa: 13.868411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7217948
• LogD (pH = 7.4): 2.3981957
• Log P: 2.4194448
• Molar Refractivity: 99.2659 cm^3
• Polarizability: 37.9498 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds