Basic information
- CAS
7221-79-6- Standard SMILES
CN1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4c3c(cn4C)C[C@H]21- InChIKey
PWISINPCTJKXCA-DNVCBOLYSA-N- Molecular formula
- C21H25N3O
- Average molar mass
- 335.4 g/mol
- Monoisotopic mass
- 335.19976243
Names & identifiers
- Preferred name
- 1-Methyllysergic acid pyrrolidide
- IUPAC
- [(6aR,9R)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone
- English name
- 1-[(9,10-Didehydro-1,6-dimethylergolin-8β-yl)carbonyl]pyrrolidine
- Molecular formula
- C21H25N3O
- Molecular weight
- 335.4427
Names & synonyms
1-Methyllysergic acid pyrrolidide7221-79-6RefChem:1055859MPD-75D-1-Methyl lysergic acid pyrrolidideBRN 0048565Ergoline-8-beta-carboxylic acid, 9,10-didehydro-1,6-dimethyl-, pyrrolidide4-25-00-00970 (Beilstein Handbook Reference)DTXSID10992947(1,6-Dimethyl-9,10-didehydroergolin-8-yl)(pyrrolidin-1-yl)methanone(1,6-Dimethyl-9,10-didehydroergolin-8beta-yl)(pyrrolidin-1-yl)methanone1-[(9,10-Didehydro-1,6-dimethylergolin-8β-yl)carbonyl]pyrrolidine
Database identifiers
- CAS
7221-79-6- PubChem CID
- 201987
- DTXSID
DTXSID10992947- Nikkaji
- J53.949J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 28.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 582
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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