2-(2-iodoquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decane

• ChemBase ID: 121346
• Molecular Formular: C19H22IN3
• Molecular Mass: 419.30255
• Monoisotopic Mass: 419.08584572
• SMILES: c1(C2N3CC4(CN2CC(C3)(C4)C)C)c(nc2c(c1)cccc2)I
• Canonical SMILES: Ic1nc2ccccc2cc1C1N2CC3(CN1CC(C2)(C3)C)C
• InChI: InChI=1S/C19H22IN3/c1-18-8-19(2)11-22(9-18)17(23(10-18)12-19)14-7-13-5-3-4-6-15(13)21-16(14)20/h3-7,17H,8-12H2,1-2H3
• InChIKey: FYAGHMUJMMSOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-iodoquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decane
• IUPAC Traditional name: 2-(2-iodoquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decane
• Synonyms: (1R,3S,5r,7r)-2-(2-iodoquinolin-3-yl)-5,7-dimethyl-1,3-diazaadamantane

Database IDs

• PubChem SID: 162215699
• PubChem CID: 71308116

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1285496
• LogD (pH = 7.4): 4.189443
• Log P: 4.190277
• Molar Refractivity: 101.2575 cm^3
• Polarizability: 41.229015 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true