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Molecule
Paliperidone Palmitate
CAS: 199739-10-1 · C39H57FN4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 199739-10-1
- Molecular Formula
- C39H57FN4O4
- Molecular Mass
- 664.91 g/mol
Identifiers
CAS Registry Number
199739-10-1
SMILES
CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3noc4cc(F)ccc34)CC1)c2=O
InChI Key
VOMKSBFLAZZBOW-UHFFFAOYSA-N
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
Names and Synonyms
- Paliperidone Palmitate Common Name
- 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 Synonym
- 9-Hydroxyrisperidone palmitate Synonym
- RO 92670 Synonym
- Paliperidone palmitate Synonym
- Invega Sustenna Synonym
- Xeplion Synonym
- Trevicta Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 664.91 g/mol | CAS Common Chemistry |
| 664.9070000000002 g/mol | RDKit | |
| 664.907 g/mol | RDKit | |
| 665.915 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1C2=NC(=C(C(=O)N2CCC1)CCN3CCC(C4=NOC=5C=C(F)C=CC54)CC3)C)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=VOMKSBFLAZZBOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Paliperidone palmitate | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.46000000000001 Ų | RDKit |
| 90.46 Ų | RDKit | |
| 92.33 Ų | chempirical lib | |
| LogP | 9.113520000000003 | RDKit |
| 9.1135 | RDKit | |
| 9.48 | chempirical lib | |
| Molar Refractivity | 187.6989999999993 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6923 | RDKit |
| 0.72 | chempirical lib | |
| Exact Mass | 664.4363845240001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 664.91 g/mol. Edit any field — others recompute live.
