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Cabergoline
CAS: 81409-90-7 | C26H37N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81409-90-7
Molecular Formula:
C26H37N5O2
Molecular Mass:
451.62 g/mol
Names and Synonyms:
Cabergoline
Ergoline-8-carboxamide, N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-(2-propen-1-yl)-, (8β)-
Ergoline-8-carboxamide, N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-(2-propenyl)-, (8β)-
(8β)-N-[3-(Dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-(2-propen-1-yl)ergoline-8-carboxamide
Cabergoline
Sogilen
Dostinex
Cabaser
Galastop
Cabaseril
Velactis
Identifiers:
SMILES:
C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(O)=NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChI:
InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1
Key Properties
Melting Point
102-104 °C
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 | 451.62 g/mol | CAS Common Chemistry |
| 451.61500000000024 g/mol | RDKit | |
| 451.29472542400003 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC)N(C(=O)C1CN(CC=C)C2CC3=CNC4=CC=CC(=C43)C2C1)CCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KORNTPPJEAJQIU-KJXAQDMKSA-N | CAS Common Chemistry |
| Melting Point | 102-104 °C | CAS Common Chemistry |
| Name | Cabergoline | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.17000000000002 Ų | RDKit |
| LogP | 3.3983000000000025 | RDKit |
| Molar Refractivity | 133.8975 | RDKit |
