Basic information
- CAS
58323-04-9- Standard SMILES
CCOC(=O)N1CCN(CCC(=O)N[C@@H]2C(=O)CC[C@]3(C)c4cc(C)ccc4O[C@H]23)CC1- InChIKey
PNAWQVLYCJEUEY-CQOQZXRMSA-N- Molecular formula
- C24H33N3O5
- Average molar mass
- 443.5 g/mol
- Monoisotopic mass
- 443.24202116
Names & identifiers
- Preferred name
- 1-Piperazinecarboxylic acid, 4-(3-((1,2,3,4,4a,9b-hexahydro-8,9b-dimethyl-3-oxo-4-dibenzofuranyl)amino)-3-oxopropyl)-, ethyl ester, (4-alpha,4a-beta,9b-beta)-
- IUPAC
- ethyl 4-[3-[[(4S,4aS,9bR)-8,9b-dimethyl-3-oxo-1,2,4,4a-tetrahydrodibenzofuran-4-yl]amino]-3-oxopropyl]piperazine-1-carboxylate
Names & synonyms
BRN 09045425-23-02-00322 (Beilstein Handbook Reference)58323-04-91-Piperazinecarboxylic acid, 4-(3-((1,2,3,4,4a,9b-hexahydro-8,9b-dimethyl-3-oxo-4-dibenzofuranyl)amino)-3-oxopropyl)-, ethyl ester, (4-alpha,4a-beta,9b-beta)-RefChem:233635DTXSID40973865N-(8,9b-Dimethyl-3-oxo-1,2,3,4,4a,9b-hexahydrodibenzo[b,d]furan-4-yl)-3-[4-(ethoxycarbonyl)piperazin-1-yl]propanimidic acidN-[(4S,4aS,9bR)-8,9b-Dimethyl-3-oxo-1,2,3,4,4a,9b-hexahydrodibenzo[b,d]furan-4-yl]-3-[4-(ethoxycarbonyl)piperazin-1-yl]propanimidic acid
Database identifiers
- CAS
58323-04-9- PubChem CID
- 3045110
- DTXSID
DTXSID40973865
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 88.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 722
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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