3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-9-yl hexadecanoate

• ChemBase ID: 176158
• Molecular Formular: C39H57FN4O4
• Molecular Mass: 664.8926832
• Monoisotopic Mass: 664.43638454
• SMILES: C1(CCCn2c1nc(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)F)C)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)F
• InChI: InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3
• InChIKey: VOMKSBFLAZZBOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-9-yl hexadecanoate
• IUPAC Traditional name: 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-9-yl hexadecanoate
• Synonyms: 9-Hydroxyrisperidone Palmitate; Invega Sustenna; RO 92670; Hexadecanoic Acid 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl Ester; Paliperidone Palmitate

Database IDs

• CAS Number: 199739-10-1
• PubChem SID: 164232068
• PubChem CID: 9852746

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.6122527
• LogD (pH = 7.4): 7.2991657
• Log P: 8.677609
• Molar Refractivity: 189.6328 cm^3
• Polarizability: 74.13262 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P141020

A long-acting injectable atypical antipsychotic used in the treatment of schizophrenia.

REFERENCES

• Hough, D. et al.: Prog. Neuro-psychophamacol. Biol. Psych., 33, 1022 (2009)
• Samtani, M.N. et al.: Clin. Pharmacokin., 48, 585 (2009)
• Nasrallah, H.A. et al.: Neuropsychopharmacology, 35, 2072 (2009)