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Molecule
Acetildenafil
CAS: 831217-01-7 · C25H34N6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 831217-01-7
- Molecular Formula
- C25H34N6O3
- Molecular Mass
- 466.59 g/mol
Identifiers
CAS Registry Number
831217-01-7
SMILES
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=O)CN4CCN(CC)CC4)ccc3OCC)nc12
InChI Key
RRBRQNALHKQCAI-UHFFFAOYSA-N
InChI
InChI=1S/C25H34N6O3/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33)
Names and Synonyms
- Acetildenafil Synonym
- 7H-Pyrazolo[4,3-d]pyrimidin-7-one, 5-[2-ethoxy-5-[2-(4-ethyl-1-piperazinyl)acetyl]phenyl]-1,6-dihydro-1-methyl-3-propyl- Synonym
- 7H-Pyrazolo[4,3-d]pyrimidin-7-one, 5-[2-ethoxy-5-[(4-ethyl-1-piperazinyl)acetyl]phenyl]-1,4-dihydro-1-methyl-3-propyl- Synonym
- 5-[2-Ethoxy-5-[2-(4-ethyl-1-piperazinyl)acetyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one Synonym
- Acetildenafil Synonym
- Hongdenafil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.59 g/mol | CAS Common Chemistry |
| 466.58600000000035 g/mol | RDKit | |
| 466.586 g/mol | RDKit | |
| 467.594 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(NC=2C(=NN(C12)C)CCC)C=3C=C(C=CC3OCC)C(=O)CN4CCN(CC)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C25H34N6O3/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33) | CAS Common Chemistry |
| InChI Key | InChIKey=RRBRQNALHKQCAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129-131 °C | CAS Common Chemistry |
| Name | Acetildenafil | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 96.35 Ų | RDKit |
| 98.11 Ų | chempirical lib | |
| LogP | 2.495 | RDKit |
| Molar Refractivity | 132.61419999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.52 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 466.269238948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 466.59 g/mol. Edit any field — others recompute live.
