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Molecule
Tadalafil
CAS: 171596-29-5 · C22H19N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 171596-29-5
- Molecular Formula
- C22H19N3O4
- Molecular Mass
- 389.41 g/mol
Identifiers
CAS Registry Number
171596-29-5
SMILES
CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChI Key
WOXKDUGGOYFFRN-IIBYNOLFSA-N
InChI
InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
Names and Synonyms
- Tadalafil Synonym
- Pyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-, (6R,12aR)- Synonym
- Pyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-, (6R-trans)- Synonym
- (6R,12aR)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione Synonym
- Cialis Synonym
- ICOS 351 Synonym
- IC 351 Synonym
- GF 196960 Synonym
- Tadalafil Synonym
- (6R,12aR)-2,3,6,7,12,12a-hexahydro-2-methyl-6-(3,4-methylenedioxyphenyl)pyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione Synonym
- UK 336017 Synonym
- Tildenafil Synonym
- Adcirca Synonym
- Tardenafil Synonym
- Zydalis Synonym
- Tadfil Synonym
- Tadora Synonym
- Lifta Synonym
- Pentadafil Synonym
- Talmanco Synonym
- Tadalafil Lilly Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.41 g/mol | CAS Common Chemistry |
| 389.4110000000002 g/mol | RDKit | |
| 389.411 g/mol | RDKit | |
| 390.419 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N2C(C3=CC=C4OCOC4=C3)C=5NC=6C=CC=CC6C5CC2C(=O)N(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WOXKDUGGOYFFRN-IIBYNOLFSA-N | CAS Common Chemistry |
| Melting Point | 301-303 °C @ Solvent: Dichloromethane, Hexane | CAS Common Chemistry |
| Name | Tadalafil | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.87 Ų | RDKit |
| 70.62 Ų | chempirical lib | |
| LogP | 2.2112999999999996 | RDKit |
| 2.2113 | RDKit | |
| 2.2 | chempirical lib | |
| Molar Refractivity | 104.68170000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 389.137556088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 389.41 g/mol. Edit any field — others recompute live.
