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Molecule
Metergoline
CAS: 17692-51-2 · C25H29N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17692-51-2
- Molecular Formula
- C25H29N3O2
- Molecular Mass
- 403.53 g/mol
Identifiers
CAS Registry Number
17692-51-2
SMILES
CN1C[C@H](CN=C(O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChI Key
WZHJKEUHNJHDLS-QTGUNEKASA-N
InChI
InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1
Names and Synonyms
- Metergoline Synonym
- Carbamic acid, N-[[(8β)-1,6-dimethylergolin-8-yl]methyl]-, phenylmethyl ester Synonym
- Carbamic acid, [(1,6-dimethylergolin-8β-yl)methyl]-, benzyl ester Synonym
- Carbamic acid, [[(8β)-1,6-dimethylergolin-8-yl]methyl]-, phenylmethyl ester Synonym
- Lysergamine, N-carboxy-9,10-dihydro-1-methyl-, benzyl ester Synonym
- Indolo[4,3-fg]quinoline, carbamic acid deriv. Synonym
- Ergoline, carbamic acid deriv. Synonym
- (+)-N-Carboxy-1-methyl-9,10-dihydrolysergamide benzyl ester Synonym
- Metergoline Synonym
- 8β-Carbobenzyloxyaminomethyl-1,6-dimethyl-10α-ergoline Synonym
- Methergoline Synonym
- AHR 3009 Synonym
- D-8β-[(Carbobenzoxyamino)methyl]-1,6-dimethyl-10α-ergoline Synonym
- D-N-Carbobenzoxydihydro-1-methyllysergamine I Synonym
- D-8β-[(Carboxyamino)methyl]-1,6-dimethylergoline I benzyl ester Synonym
- D-N-Carboxydihydro-1-methyllysergamine I benzyl ester Synonym
- D-[(4,6,6a,7,8,9,10,10a-Octahydro-4,7-dimethyl-10aα-indolo[4,3-fg]quinolin-9β-yl)methyl]carbamic acid benzyl ester Synonym
- Liserdol Synonym
- Metergolin Synonym
- MCE Synonym
- Contralac Synonym
- FI 6337 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.53 g/mol | CAS Common Chemistry |
| 403.5260000000002 g/mol | RDKit | |
| 403.526 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NCC2CN(C)C3CC4=CN(C5=CC=CC(=C54)C3C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WZHJKEUHNJHDLS-QTGUNEKASA-N | CAS Common Chemistry |
| Melting Point | 146-149 °C | CAS Common Chemistry |
| Name | Metergoline | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 49.99 Ų | RDKit |
| 47.84 Ų | chempirical lib | |
| LogP | 4.2691000000000034 | RDKit |
| 4.2691 | RDKit | |
| 4.32 | chempirical lib | |
| Molar Refractivity | 120.05080000000008 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 403.22597716800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 403.53 g/mol. Edit any field — others recompute live.
