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Molecule
CI 925
CAS: 82586-52-5 · C27H35ClN2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82586-52-5
- Molecular Formula
- C27H35ClN2O7
- Molecular Mass
- 535.04 g/mol
Identifiers
CAS Registry Number
82586-52-5
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.Cl
InChI Key
JXRAXHBVZQZSIC-JKVLGAQCSA-N
InChI
InChI=1S/C27H34N2O7.ClH/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32;/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32);1H/t17-,21-,22-;/m0./s1
Names and Synonyms
- CI 925 Synonym
- Moexipril Hydrochloride Synonym
- 3-Isoquinolinecarboxylic acid, 2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride (1:1), (3S)- Synonym
- 3-Isoquinolinecarboxylic acid, 2-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, monohydrochloride, [3S-[2[R*(R*)],3R*]]- Synonym
- 3-Isoquinolinecarboxylic acid, 2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, monohydrochloride, (3S)- Synonym
- SPM 925 Synonym
- Univasc Synonym
- RS 10085-197 Synonym
- Moexipril hydrochloride Synonym
- Primox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 535.04 g/mol | CAS Common Chemistry |
| 535.0370000000005 g/mol | RDKit | |
| 535.037 g/mol | RDKit | |
| 535.034 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C1N(C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)C)CC3=CC(OC)=C(OC)C=C3C1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H34N2O7.ClH/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32;/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32);1H/t17-,21-,22-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JXRAXHBVZQZSIC-JKVLGAQCSA-N | CAS Common Chemistry |
| Name | Moexipril hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 114.40000000000002 Ų | RDKit |
| 114.4 Ų | RDKit | |
| 114.17 Ų | chempirical lib | |
| LogP | 3.0061000000000013 | RDKit |
| 3.0061 | RDKit | |
| Molar Refractivity | 140.25349999999997 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 534.2132791399999 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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40
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 = 535.04 g/mol. Edit any field — others recompute live.
