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

• ChemBase ID: 166282
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: C1CCn2c(C1)nc(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C24H30N4O3/c1-16-19(24(29)28-11-4-3-5-22(28)25-16)10-14-27-12-8-17(9-13-27)23-20-7-6-18(30-2)15-21(20)31-26-23/h6-7,15,17H,3-5,8-14H2,1-2H3
• InChIKey: DGIQBNGKAIWZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(6-methoxy-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-{2-[4-(6-methoxy-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 6,7,8,9-Tetrahydro-3-[2-[4-(6-methoxy-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; 6-Desfluoro-6-methoxy Risperidone

Database IDs

• CAS Number: 1246817-15-1
• PubChem SID: 162260415
• PubChem CID: 71315667

CALCULATED PROPERTIES

• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.74244666
• LogD (pH = 7.4): 0.94229317
• Log P: 2.3272479
• Molar Refractivity: 120.796 cm^3
• Polarizability: 46.76603 Å^3

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - D289985

Precursor to Risperidone (R525000) impurity.