metergoline   

GtoPdb Ligand ID: 133

Synonyms: FI-6337 | liserdol | metergoline phenylmethyl ester
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 46.5
Molecular weight 403.23
XLogP 4.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(OCc1ccccc1)NCC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C
Isomeric SMILES O=C(OCc1ccccc1)NC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C
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
InChI Key WZHJKEUHNJHDLS-QTGUNEKASA-N
Classification
Compound class Synthetic organic
IUPAC Name
benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-yl]methyl]carbamate
International Nonproprietary Names
INN number INN
2378 metergoline
Synonyms
FI-6337 | liserdol | metergoline phenylmethyl ester
Database Links
CAS Registry No. 17692-51-2 (source: Scifinder)
ChEBI CHEBI:64216
ChEMBL Ligand CHEMBL19215
DrugCentral Ligand 1723
GtoPdb PubChem SID 135650581
PubChem CID 28693
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Metergoline
Cat. No. 0590