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Tadalafil
CAS: 171596-29-5 | C22H19N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
171596-29-5
Molecular Formula:
C22H19N3O4
Molecular Mass:
389.41 g/mol
Names and Synonyms:
Tadalafil
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)-
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)-
(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
Cialis
ICOS 351
IC 351
GF 196960
Tadalafil
(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
UK 336017
Tildenafil
Adcirca
Tardenafil
Zydalis
Tadfil
Tadora
Lifta
Pentadafil
Talmanco
Tadalafil Lilly
Identifiers:
SMILES:
CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
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
Key Properties
Melting Point
301-303 °C @ Solvent: Dichloromethane, Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.41 g/mol | CAS Common Chemistry |
| 389.4110000000002 g/mol | RDKit | |
| 389.137556088 g/mol | RDKit | |
| 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 |
| LogP | 2.2112999999999996 | RDKit |
| Molar Refractivity | 104.68170000000005 | RDKit |
