3-{6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 226731
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(C2N3CC4(C(C(CN2C4)(C3)C)O)C)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)C1N2CC3(CN1CC(C2)(C3O)C)C
• InChI: InChI=1S/C21H27N3O2/c1-12-5-13(2)16-14(6-12)7-15(17(25)22-16)18-23-8-20(3)9-24(18)11-21(4,10-23)19(20)26/h5-7,18-19,26H,8-11H2,1-4H3,(H,22,25)
• InChIKey: USUSAIMODWFFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl}-6,8-dimethyl-1H-quinolin-2-one

Database IDs

• PubChem SID: 164282641
• PubChem CID: 71753885

CALCULATED PROPERTIES

• Acid pKa: 13.6622305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0836964
• LogD (pH = 7.4): 2.5193875
• Log P: 2.5290554
• Molar Refractivity: 104.2466 cm^3
• Polarizability: 39.58131 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds