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Molecule
Quinapril Hydrochloride
CAS: 82586-55-8 · C25H31ClN2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82586-55-8
- Molecular Formula
- C25H31ClN2O5
- Molecular Mass
- 474.99 g/mol
Identifiers
CAS Registry Number
82586-55-8
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl
InChI Key
IBBLRJGOOANPTQ-JKVLGAQCSA-N
InChI
InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1
Names and Synonyms
- Quinapril Hydrochloride Synonym
- 3-Isoquinolinecarboxylic acid, 2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-, hydrochloride (1:1), (3S)- Synonym
- 3-Isoquinolinecarboxylic acid, 2-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-, 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-, monohydrochloride, (3S)- Synonym
- CI 906 Synonym
- Quinapril hydrochloride Synonym
- Accupril Synonym
- Accuprin Synonym
- Acupril Synonym
- Korec Synonym
- Asig Synonym
- Accupro Synonym
- Accupron Synonym
- Acequin Synonym
- Acuitel Synonym
- Acuprel Synonym
- Quinazil Synonym
- Acequide Synonym
- PD 109452-2 Synonym
- Korectic Synonym
- Quinopril Synonym
- Accupro 20 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 474.99 g/mol | CAS Common Chemistry |
| 474.9850000000003 g/mol | RDKit | |
| 474.985 g/mol | RDKit | |
| 474.982 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C1N(C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)C)CC=3C=CC=CC3C1 | CAS Common Chemistry |
| InChI | InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IBBLRJGOOANPTQ-JKVLGAQCSA-N | CAS Common Chemistry |
| Melting Point | 120-130 °C | CAS Common Chemistry |
| Name | Quinapril hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 95.94000000000001 Ų | RDKit |
| 95.94 Ų | RDKit | |
| 95.71 Ų | chempirical lib | |
| LogP | 2.9889000000000014 | RDKit |
| 2.9889 | RDKit | |
| Molar Refractivity | 127.14950000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 474.192149772 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 474.99 g/mol. Edit any field — others recompute live.
