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Quinapril Hydrochloride
CAS: 82586-55-8 | C25H31ClN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82586-55-8
Molecular Formula:
C25H31ClN2O5
Molecular Mass:
474.99 g/mol
Names and Synonyms:
Quinapril Hydrochloride
3-Isoquinolinecarboxylic acid, 2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-, hydrochloride (1:1), (3S)-
3-Isoquinolinecarboxylic acid, 2-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-, monohydrochloride, [3S-[2[R*(R*)],3R*]]-
3-Isoquinolinecarboxylic acid, 2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-, monohydrochloride, (3S)-
CI 906
Quinapril hydrochloride
Accupril
Accuprin
Acupril
Korec
Asig
Accupro
Accupron
Acequin
Acuitel
Acuprel
Quinazil
Acequide
PD 109452-2
Korectic
Quinopril
Accupro 20
Identifiers:
SMILES:
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl
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
Key Properties
Melting Point
120-130 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 474.99 g/mol | CAS Common Chemistry |
| 474.9850000000003 g/mol | RDKit | |
| 474.192149772 g/mol | RDKit | |
| 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 |
| LogP | 2.9889000000000014 | RDKit |
| Molar Refractivity | 127.14950000000006 | RDKit |
