3-(1,2,3,6-tetrahydropyridin-4-yl)-1H,4H,5H-pyrrolo[3,2-b]pyridin-5-one

• ChemBase ID: 126734
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: C1CNCC=C1c1c2[nH]c(=O)ccc2[nH]c1
• Canonical SMILES: O=c1ccc2c([nH]1)c(c[nH]2)C1=CCNCC1
• InChI: InChI=1S/C12H13N3O/c16-11-2-1-10-12(15-11)9(7-14-10)8-3-5-13-6-4-8/h1-3,7,13-14H,4-6H2,(H,15,16)
• InChIKey: PJYVGMRFPFNZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H,4H,5H-pyrrolo[3,2-b]pyridin-5-one
• IUPAC Traditional name: 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H,4H-pyrrolo[3,2-b]pyridin-5-one
• Synonyms: CP-93,129; 1,4-Dihydro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-5H-pyrrolo[3,2-b]pyridin-5-one Hydrochloride Hydrate; CP-93129 Dihydrochloride Hydrate

Database IDs

• CAS Number: 879089-64-2; 127792-75-0
• PubChem SID: 162221062
• PubChem CID: 124007
• Chemspider ID: 110524
• Wikipedia Title: CP-93,129

CALCULATED PROPERTIES

• Acid pKa: 12.549002
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.5853622
• LogD (pH = 7.4): -1.5098026
• Log P: 0.5911538
• Molar Refractivity: 66.0325 cm^3
• Polarizability: 23.69425 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C781320

CP-93129 is a potent and selective 5-HT1B agonist.

REFERENCES

• Anglin, I., et al.: Prostate Cancer Prostatic Dis., 5, 88 (2002)
• Benning, C., et al.: Cancer Res., 62, 597 (2002)
• Ahmad, K., et al.: Lancet Oncol., 5, 706 (2002)