2-(2-iodo-7-methoxyquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 121348
• Molecular Formular: C20H22IN3O2
• Molecular Mass: 463.31205
• Monoisotopic Mass: 463.07567496
• SMILES: c1(C2N3CC4(C(=O)C(C3)(CN2C4)C)C)c(nc2c(c1)ccc(c2)OC)I
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)C1N2CC3(CN1CC(C2)(C3=O)C)C)I
• InChI: InChI=1S/C20H22IN3O2/c1-19-8-23-10-20(2,18(19)25)11-24(9-19)17(23)14-6-12-4-5-13(26-3)7-15(12)22-16(14)21/h4-7,17H,8-11H2,1-3H3
• InChIKey: JUCRCSZWNZCALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-iodo-7-methoxyquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: 2-(2-iodo-7-methoxyquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• Synonyms: (1R,3S,5r,7r)-2-(2-iodo-7-methoxyquinolin-3-yl)-5,7-dimethyl-1,3-diazaadamantan-6-one

Database IDs

• PubChem SID: 162215701
• PubChem CID: 71308117

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.853943
• LogD (pH = 7.4): 3.8769555
• Log P: 3.8772569
• Molar Refractivity: 108.4657 cm^3
• Polarizability: 43.88005 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true