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

• ChemBase ID: 226869
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: c1(C2N3CC4(CN2CC(C3)(C4)C)C)c(=O)[nH]c2c(c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)C1N2CC3(CN1CC(C2)(C3)C)C
• InChI: InChI=1S/C20H25N3O/c1-13-4-5-14-7-15(17(24)21-16(14)6-13)18-22-9-19(2)8-20(3,11-22)12-23(18)10-19/h4-7,18H,8-12H2,1-3H3,(H,21,24)
• InChIKey: NZOCODOONRQUTF-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}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl}-7-methyl-1H-quinolin-2-one

Database IDs

• PubChem SID: 164282779
• PubChem CID: 71754017

CALCULATED PROPERTIES

• Acid pKa: 13.379707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2729874
• LogD (pH = 7.4): 3.0611212
• Log P: 3.0905375
• Molar Refractivity: 97.8439 cm^3
• Polarizability: 37.206707 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds