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Molecule
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
Identifiers
CAS Registry Number
81409-90-7
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 Key
KORNTPPJEAJQIU-KJXAQDMKSA-N
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
Names and Synonyms
- Cabergoline Synonym
- Ergoline-8-carboxamide, N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-(2-propen-1-yl)-, (8β)- Synonym
- Ergoline-8-carboxamide, N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-(2-propenyl)-, (8β)- Synonym
- (8β)-N-[3-(Dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-(2-propen-1-yl)ergoline-8-carboxamide Synonym
- Cabergoline Synonym
- Sogilen Synonym
- Dostinex Synonym
- Cabaser Synonym
- Galastop Synonym
- Cabaseril Synonym
- Velactis Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 451.62 g/mol | CAS Common Chemistry |
| 451.61500000000024 g/mol | RDKit | |
| 451.615 g/mol | RDKit | |
| 452.623 g/mol | chempirical lib | |
| 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 |
| 75.17 Ų | RDKit | |
| 70.69 Ų | chempirical lib | |
| LogP | 3.3983000000000025 | RDKit |
| 3.3983 | RDKit | |
| Molar Refractivity | 133.8975 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 451.29472542400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 451.62 g/mol. Edit any field — others recompute live.
