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Molecule
Palosuran
CAS: 540769-28-6 · C25H30N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 540769-28-6
- Molecular Formula
- C25H30N4O2
- Molecular Mass
- 418.54 g/mol
Identifiers
CAS Registry Number
540769-28-6
SMILES
Cc1cc(=NC(O)=NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2[nH]1
InChI Key
WYJCYXOCHXWTHG-UHFFFAOYSA-N
InChI
InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30)
Names and Synonyms
- Palosuran Common Name
- Urea, N-[2-[4-hydroxy-4-(phenylmethyl)-1-piperidinyl]ethyl]-N′-(2-methyl-4-quinolinyl)- Synonym
- N-[2-[4-Hydroxy-4-(phenylmethyl)-1-piperidinyl]ethyl]-N′-(2-methyl-4-quinolinyl)urea Synonym
- 1-[2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(2-methylquinolin-4-yl)urea Synonym
- Palosuran Synonym
- ACT 058362 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.54 g/mol | CAS Common Chemistry |
| 418.5410000000001 g/mol | RDKit | |
| 418.541 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC(=NC=2C=CC=CC21)C)NCCN3CCC(O)(CC=4C=CC=CC4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30) | CAS Common Chemistry |
| InChI Key | InChIKey=WYJCYXOCHXWTHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Palosuran | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 84.21000000000001 Ų | RDKit |
| 84.21 Ų | RDKit | |
| 80.19 Ų | chempirical lib | |
| LogP | 3.3606200000000017 | RDKit |
| 3.3606 | RDKit | |
| Molar Refractivity | 124.29930000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.36 | RDKit |
| Exact Mass | 418.2368762 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 418.54 g/mol. Edit any field — others recompute live.
