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Molecule
Pseudovardenafil
CAS: 224788-34-5 · C22H29N5O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 224788-34-5
- Molecular Formula
- C22H29N5O4S
- Molecular Mass
- 459.57 g/mol
Identifiers
CAS Registry Number
224788-34-5
SMILES
CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCCCC4)ccc3OCC)[nH]n12
InChI Key
QAYHPAMSDMZXJB-UHFFFAOYSA-N
InChI
InChI=1S/C22H29N5O4S/c1-4-9-19-23-15(3)20-22(28)24-21(25-27(19)20)17-14-16(10-11-18(17)31-5-2)32(29,30)26-12-7-6-8-13-26/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,25,28)
Names and Synonyms
- Pseudovardenafil Common Name
- Imidazo[5,1-f][1,2,4]triazin-4(1H)-one, 2-[2-ethoxy-5-(1-piperidinylsulfonyl)phenyl]-5-methyl-7-propyl- Synonym
- Piperidine, 1-[[3-(1,4-dihydro-5-methyl-4-oxo-7-propylimidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonyl]- Synonym
- 2-[2-Ethoxy-5-(1-piperidinylsulfonyl)phenyl]-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one Synonym
- Piperidenafil Synonym
- Pseudovardenafil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 459.57 g/mol | CAS Common Chemistry |
| 459.57200000000034 g/mol | RDKit | |
| 459.572 g/mol | RDKit | |
| 459.565 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(NN2C(=NC(=C12)C)CCC)C=3C=C(C=CC3OCC)S(=O)(=O)N4CCCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H29N5O4S/c1-4-9-19-23-15(3)20-22(28)24-21(25-27(19)20)17-14-16(10-11-18(17)31-5-2)32(29,30)26-12-7-6-8-13-26/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,25,28) | CAS Common Chemistry |
| InChI Key | InChIKey=QAYHPAMSDMZXJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pseudovardenafil | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 109.66 Ų | RDKit |
| LogP | 2.918820000000001 | RDKit |
| 2.9188 | RDKit | |
| 3.17 | chempirical lib | |
| Molar Refractivity | 121.55450000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 459.1940254080001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 459.57 g/mol. Edit any field — others recompute live.
