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Molecule
Cilazapril Monohydrate
CAS: 92077-78-6 · C22H33N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92077-78-6
- Molecular Formula
- C22H33N3O6
- Molecular Mass
- 435.52 g/mol
Identifiers
CAS Registry Number
92077-78-6
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O.O
InChI Key
JQRZBPFGBRIWSN-YOTVLOEGSA-N
InChI
InChI=1S/C22H31N3O5.H2O/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);1H2/t17-,18-,19-;/m0./s1
Names and Synonyms
- Cilazapril Monohydrate Synonym
- 6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, 9-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-, hydrate (1:1), (1S,9S)- Synonym
- 6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, 9-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-, monohydrate, [1S-[1α,9α(R*)]]- Synonym
- 6H-Pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, 9-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]octahydro-10-oxo-, monohydrate, (1S,9S)- Synonym
- Cilazapril monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 435.52 g/mol | CAS Common Chemistry |
| 435.52100000000036 g/mol | RDKit | |
| 435.521 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N2C(=O)C(NC(C(=O)OCC)CCC=3C=CC=CC3)CCCN2CCC1.O | CAS Common Chemistry |
| InChI | InChI=1S/C22H31N3O5.H2O/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);1H2/t17-,18-,19-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JQRZBPFGBRIWSN-YOTVLOEGSA-N | CAS Common Chemistry |
| Name | Cilazapril monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 130.68 Ų | RDKit |
| LogP | 0.7708000000000006 | RDKit |
| 0.7708 | RDKit | |
| Molar Refractivity | 114.03230000000009 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5909 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 435.23693577599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 435.52 g/mol. Edit any field — others recompute live.
