2-(2-iodoquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 121345
• Molecular Formular: C19H22IN3O
• Molecular Mass: 435.30195
• Monoisotopic Mass: 435.08076034
• SMILES: c1(C2N3CC4(C(C(C3)(CN2C4)C)O)C)c(nc2c(c1)cccc2)I
• Canonical SMILES: OC1C2(C)CN3CC1(C)CN(C2)C3c1cc2ccccc2nc1I
• InChI: InChI=1S/C19H22IN3O/c1-18-8-22-10-19(2,17(18)24)11-23(9-18)16(22)13-7-12-5-3-4-6-14(12)21-15(13)20/h3-7,16-17,24H,8-11H2,1-2H3
• InChIKey: HXJBNZJUZLLXBO-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]decan-6-ol
• IUPAC Traditional name: 2-(2-iodoquinolin-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• Synonyms: (1R,2S,3S,5R,6S,7S)-2-(2-iodoquinolin-3-yl)-5,7-dimethyl-1,3-diazaadamantan-6-ol

Database IDs

• PubChem SID: 162215698
• PubChem CID: 71308115

CALCULATED PROPERTIES

• Acid pKa: 14.169678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0914304
• LogD (pH = 7.4): 3.1150637
• Log P: 3.1153736
• Molar Refractivity: 102.619 cm^3
• Polarizability: 41.878845 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true