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

• ChemBase ID: 190272
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c12c(N3C4CC(C3)(CC(C4)(C)C)C)ncnc2c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncnc(c1[nH]2)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C21H26N4O/c1-20(2)8-13-9-21(3,10-20)11-25(13)19-18-17(22-12-23-19)15-7-14(26-4)5-6-16(15)24-18/h5-7,12-13,24H,8-11H2,1-4H3
• InChIKey: QPGPAELKASZCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246182
• PubChem CID: 4308422

CALCULATED PROPERTIES

• Acid pKa: 12.448281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3067975
• LogD (pH = 7.4): 4.3092303
• Log P: 4.3092647
• Molar Refractivity: 103.5448 cm^3
• Polarizability: 41.926918 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds