Basic information
- CAS
106860-19-9- Standard SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)OC(C)(C)C)N2C1=O- InChIKey
CXTCFWSSABFAEA-FKBYEOEOSA-N- Molecular formula
- C26H39N3O5
- Average molar mass
- 473.6 g/mol
- Monoisotopic mass
- 473.28897135
Names & identifiers
- Preferred name
- Cilazapril EP Impurity A
- IUPAC
- tert-butyl (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
Names & synonyms
106860-19-9Cilazapril EP Impurity A1,1-Dimethylethyl (1S,9S)-9-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylateCilazapril impurity A CRSYP44HV73WDSCHEMBL12468875DTXSID001101180(1S,9S)-tert-butyl 9-(((S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-10-oxooctahydro-1H-pyridazino[1,2-a][1,2]diazepine-1-carboxylate6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, 9-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-, 1,1-dimethylethyl ester, (1S,9S)-6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, 9-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-, 1,1-dimethylethyl ester, [1S-[1alpha,9alpha(R*)]]-
Database identifiers
- CAS
106860-19-9- PubChem CID
- 11627003
- DTXSID
DTXSID001101180- UNII
- YP44HV73WD
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 88.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 701
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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