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

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

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 (S)-2-Hydroxy-4-(((phenylmethoxy)carbonyl)amino)butyric 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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