7-[(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-carboxylic acid
Basic information
- CAS
104013-57-2- Standard SMILES
CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O- InChIKey
HHHKFGXWKKUNCY-UHFFFAOYSA-N- Molecular formula
- C22H31N3O5
- Average molar mass
- 417.5 g/mol
- Monoisotopic mass
- 417.2263711
Names & identifiers
- Preferred name
- 7-[(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-carboxylic acid
- IUPAC
- 7-[(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-carboxylic acid
- English name
- cilazapril
- Molecular weight
- 0
Names & synonyms
104013-57-27-[(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-carboxylic acid9-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-10-oxooctahydro-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acidSCHEMBL10368731DTXSID00274385DTXSID90861107NCGC00389445-01DB-057104NS001009319a[(1aEthoxya1aoxoa4aphenylbutana2ayl)amino]a10a oxoaoctahydroa1Hapyridazino[1,2aa][1,2]diazepinea1a carboxylic acid6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, 9-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-
Database identifiers
- CAS
104013-57-2- PubChem CID
- 2751
- DTXSID
DTXSID00274385
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 99.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 608
Experimental & physicochemical properties
DrugsPharmaceuticals
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…