chempirical

Metergoline

C25H29N3O2CAS 17692-51-2403.53 g/mol

Open in Covalent MOL file
NNHOON
Tertiary amine

Properties

Molecular formula
C25H29N3O2
Molar mass
403.53 g/mol
Exact mass
403.2260 Da
Melting point
146–149 °C
logP
4.27Crippen estimate
Polar surface area
50.0 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4
Stereocentres
R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
17692-51-2
SMILES
CN1C[C@H](CN=C(O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

20 names · show all
  • 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
  • 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

Work with Metergoline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-N-[(phenylmethoxy)carbonyl]-L-alanine142855-80-934 % similar Nicergoline27848-84-633 % similar (2S)-2-Hydroxy-4-[[(phenylmethoxy)carbonyl]amino]butanoic acid40371-50-433 % similar N-Benzyloxycarbonylglycine methyl ester1212-53-933 % similar Benzyloxycarbonylglycine1138-80-333 % similar Phenylmethyl N-(2-amino-2-oxoethyl)carbamate949-90-633 % similar N-(Benzyloxycarbonyl)-β-alanine2304-94-132 % similar Benzyl N-hydroxycarbamate3426-71-932 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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