8-methoxy-3-[2-(piperidin-1-yl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 187036
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c12c(ncn(c2=O)CCN2CCCCC2)c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CCN1CCCCC1
• InChI: InChI=1S/C18H22N4O2/c1-24-13-5-6-15-14(11-13)16-17(20-15)18(23)22(12-19-16)10-9-21-7-3-2-4-8-21/h5-6,11-12,20H,2-4,7-10H2,1H3
• InChIKey: HQOGRRRMIBBLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-[2-(piperidin-1-yl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 8-methoxy-3-[2-(piperidin-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164242946
• PubChem CID: 933267

CALCULATED PROPERTIES

• Acid pKa: 11.318872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78338706
• LogD (pH = 7.4): 0.98061526
• Log P: 1.6785203
• Molar Refractivity: 95.3844 cm^3
• Polarizability: 36.401134 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds