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Molecule
Cilazapril
CAS: 88768-40-5 · C22H31N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88768-40-5
- Molecular Formula
- C22H31N3O5
- Molecular Mass
- 417.51 g/mol
Identifiers
CAS Registry Number
88768-40-5
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O
InChI Key
HHHKFGXWKKUNCY-FHWLQOOXSA-N
InChI
InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1
Names and Synonyms
- Cilazapril Common Name
- 6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, 9-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-, (1S,9S)- Synonym
- 6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, 9-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-, [1S-[1α,9α(R*)]]- Synonym
- (1S,9S)-9-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid Synonym
- Cilazapril Synonym
- Ro 31-2848 Synonym
- Yipingshu Synonym
- Vascace Synonym
- Inhibace Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 417.51 g/mol | CAS Common Chemistry |
| 417.5060000000003 g/mol | RDKit | |
| 417.506 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cilazapril | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1N2C(=O)C(NC(C(=O)OCC)CCC=3C=CC=CC3)CCCN2CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HHHKFGXWKKUNCY-FHWLQOOXSA-N | CAS Common Chemistry |
| Name | Cilazapril | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.18 Ų | RDKit |
| 98.72 Ų | chempirical lib | |
| LogP | 1.5955 | RDKit |
| Molar Refractivity | 110.4185000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5909 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 417.22637109199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 417.51 g/mol. Edit any field — others recompute live.
