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Aminotadalafil
CAS: 385769-84-6 | C21H18N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
385769-84-6
Molecular Formula:
C21H18N4O4
Molecular Mass:
390.40 g/mol
Names and Synonyms:
Aminotadalafil
Pyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione, 2-amino-6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-, (6R,12aR)-
(6R,12aR)-2-Amino-6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydropyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione
Aminotadalafil
Identifiers:
SMILES:
NN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChI:
InChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1
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 | 390.40 g/mol | CAS Common Chemistry |
| 390.39900000000017 g/mol | RDKit | |
| 390.13280505599994 g/mol | RDKit | |
| Canonical SMILES | O=C1N2C(C3=CC=C4OCOC4=C3)C=5NC=6C=CC=CC6C5CC2C(=O)N(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VUKJGAVIWMPOOJ-FOIQADDNSA-N | CAS Common Chemistry |
| Name | Aminotadalafil | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.88999999999999 Ų | RDKit |
| LogP | 1.4551999999999996 | RDKit |
| Molar Refractivity | 102.94510000000004 | RDKit |
