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Lenalidomide
CAS: 191732-72-6 | C13H13N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
191732-72-6
Molecular Formula:
C13H13N3O3
Molecular Mass:
259.27 g/mol
Names and Synonyms:
Lenalidomide
2,6-Piperidinedione, 3-(4-amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-
3-(4-Amino-1,3-dihydro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione
3-(4-Amino-1-oxoisoindolin-2-yl)piperidine-2,6-dione
Revimid
CC 5013
CDC 501
Lenalidomide
Revlimid
1-Oxo-4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole
3-(4-Amino-1-oxoisoindolin-2-yl)piperidin-2,6-dione
ENMD 0997
IMiD 3
revlMiD
Identifiers:
SMILES:
Nc1cccc2c1CN(C1CCC(O)=NC1=O)C2=O
InChI:
InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)
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 | 259.27 g/mol | CAS Common Chemistry |
| 259.265 g/mol | RDKit | |
| 259.095691276 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(N2C(=O)C=3C=CC=C(N)C3C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=GOTYRUGSSMKFNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lenalidomide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.98999999999998 Ų | RDKit |
| LogP | 0.8701000000000001 | RDKit |
| Molar Refractivity | 68.8207 | RDKit |
