Basic information
- CAS
74627-31-9- Standard SMILES
CN1CCN(C(=O)C(C#N)C[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CC1- InChIKey
DHWNRQQNPIIQQA-UCQBSIRWSA-N- Molecular formula
- C24H31N5O
- Average molar mass
- 405.5 g/mol
- Monoisotopic mass
- 405.25286063
Names & identifiers
- Preferred name
- 6-Methyl-alpha-(4-methyl-1-piperazinylcarbonyl)ergoline-8-beta-propionitrile
- IUPAC
- 2-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
Names & synonyms
UNII-9E5AP646W39E5AP646W374627-31-96-Methyl-alpha-(4-methyl-1-piperazinylcarbonyl)ergoline-8-beta-propionitrileErgoline-8-beta-propionitrile, 6-methyl-alpha-(4-methyl-1-piperazinylcarbonyl)-Piperazine, 1-(2-cyano-3-((8-beta)-6-ethylergolin-8-yl)-1-oxopropyl)-4-methyl-6-METHYL-.ALPHA.-(4-METHYL-1-PIPERAZINYLCARBONYL)ERGOLINE-8-.BETA.-PROPIONITRILERefChem:199109Q27272434
Database identifiers
- CAS
74627-31-9- PubChem CID
- 102445147
- UNII
- 9E5AP646W3
- Nikkaji
- J79.359K
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 695
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…