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Metergoline
CAS: 17692-51-2 | C25H29N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17692-51-2
Molecular Formula:
C25H29N3O2
Molecular Mass:
403.53 g/mol
Names and Synonyms:
Metergoline
Carbamic acid, N-[[(8β)-1,6-dimethylergolin-8-yl]methyl]-, phenylmethyl ester
Carbamic acid, [(1,6-dimethylergolin-8β-yl)methyl]-, benzyl ester
Carbamic acid, [[(8β)-1,6-dimethylergolin-8-yl]methyl]-, phenylmethyl ester
Lysergamine, N-carboxy-9,10-dihydro-1-methyl-, benzyl ester
Indolo[4,3-fg]quinoline, carbamic acid deriv.
Ergoline, carbamic acid deriv.
(+)-N-Carboxy-1-methyl-9,10-dihydrolysergamide benzyl ester
Metergoline
8β-Carbobenzyloxyaminomethyl-1,6-dimethyl-10α-ergoline
Methergoline
AHR 3009
D-8β-[(Carbobenzoxyamino)methyl]-1,6-dimethyl-10α-ergoline
D-N-Carbobenzoxydihydro-1-methyllysergamine I
D-8β-[(Carboxyamino)methyl]-1,6-dimethylergoline I benzyl ester
D-N-Carboxydihydro-1-methyllysergamine I benzyl ester
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
Liserdol
Metergolin
MCE
Contralac
FI 6337
Identifiers:
SMILES:
CN1C[C@H](CN=C(O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
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
Key Properties
Melting Point
146-149 °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 | 403.53 g/mol | CAS Common Chemistry |
| 403.5260000000002 g/mol | RDKit | |
| 403.22597716800004 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 49.99 Ų | RDKit |
| LogP | 4.2691000000000034 | RDKit |
| Molar Refractivity | 120.05080000000008 | RDKit |
