6-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 192607
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c12c(N3C4CC(C3)(CC(C4)(C)C)C)ncnc2c2c([nH]1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncnc1N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C22H28N4O2/c1-21(2)8-13-9-22(3,10-21)11-26(13)20-19-18(23-12-24-20)14-6-16(27-4)17(28-5)7-15(14)25-19/h6-7,12-13,25H,8-11H2,1-5H3
• InChIKey: HQGYCKJNSBGJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 6-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

Database IDs

• PubChem SID: 164248517
• PubChem CID: 3727916

CALCULATED PROPERTIES

• Acid pKa: 12.327934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.132848
• LogD (pH = 7.4): 4.1513476
• Log P: 4.151593
• Molar Refractivity: 110.008 cm^3
• Polarizability: 44.41506 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds