N-[(2S)-1-Hydroxybutan-2-yl]-6-methyl-5alpha-9,10-didehydroergoline-8alpha-carboxamide
Basic information
- CAS
29477-87-0- Standard SMILES
CC[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1- InChIKey
UNBRKDKAWYKMIV-DEYYWGMASA-N- Molecular formula
- C20H25N3O2
- Average molar mass
- 339.4 g/mol
- Monoisotopic mass
- 339.19467705
Names & identifiers
- Preferred name
- N-[(2S)-1-Hydroxybutan-2-yl]-6-methyl-5alpha-9,10-didehydroergoline-8alpha-carboxamide
- IUPAC
- (6aS,9S)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Names & synonyms
DTXSID40114477829477-87-0Ergoline-8-carboxamide, N-[1-(hydroxymethyl)propyl]-6-methyl-, [5I+/-,8I+/-(S)]-N-[(2S)-1-Hydroxybutan-2-yl]-6-methyl-5alpha-9,10-didehydroergoline-8alpha-carboxamide
Database identifiers
- CAS
29477-87-0- PubChem CID
- 933784
- DTXSID
DTXSID401144778
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 549
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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