Basic information
- Name:
3-Isoquinolinecarboxylicacid,2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-,(3S)-
- Superlist Name:
- Quinapril
- CAS No.:
85441-61-8
- Molecular Structure:
![Molecular Structure of 85441-61-8 (3-Isoquinolinecarboxylicacid,2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-,(3S)-)](http://www.lookchem.com/300w/2010/0624/85441-61-8.jpg)
- Formula:
- C25H30N2O5
- Molecular Weight:
- 438.52
- Synonyms:
- 3-Isoquinolinecarboxylicacid,2-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-,[3S-[2[R*(R*)],3R*]]-;Ectren;Koretic;
- Density:
- 1.217 g/cm3
- Melting Point:
- 120-130 °C
- Boiling Point:
- 662 °C at 760 mmHg
- Flash Point:
- 354.1 °C
- Safety Description:
- 22-24/25 Details
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Specification
The IUPAC name of Quinapril is (3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid. With the CAS registry number 85441-61-8, it is also named as 3-Isoquinolinecarboxylic acid, 2-(2-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-1-oxopropyl)-1,2,3,4-tetrahydro-, (3S-(2(R*(R*)),3R*))-. The classification codes are Angiotensin-Converting Enzyme Inhibitors, Antihypertensive Agents, Cardiovascular Agents, Enzyme Inhibitors and Protease Inhibitors. People should not breathe dust and avoid contact with skin and eyes.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 0.76; (5)ACD/BCF (pH 5.5): 7.33; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.62; (8)ACD/KOC (pH 7.4): 1.49; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.577; (13)Molar Refractivity: 119.51 cm3; (14)Molar Volume: 360.1 cm3; (15)Polarizability: 47.37×10-24 cm3; (16)Surface Tension: 52.2 dyne/cm; (17)Enthalpy of Vaporization: 102.32 kJ/mol; (18)Vapour Pressure: 2E-18 mmHg at 25°C; (19)Rotatable Bond Count: 10; (20)Exact Mass: 438.215472; (21)MonoIsotopic Mass: 438.215472; (22)Topological Polar Surface Area: 95.9; (23)Heavy Atom Count: 32.
Uses of Quinapril: It is an angiotensin-converting enzyme inhibitor (ACE inhibitor) used in the treatment of hypertension and congestive heart failure. Contraindications: 1. Pregnancy; 2. Impaired renal and liver function; 3. Patients with a history of angioedema related to; 4. previous treatment with an ACE inhibitor; 5. Hypersensitive to Quinapril.
People can use the following data to convert to the molecule structure.
1. SMILES: O=C(OCC)[C@@H](N[C@H](C(=O)N2[C@H](C(=O)O)Cc1c(cccc1)C2)C)CCc3ccccc3;
2. InChI: InChI=1/C25H30N2O5/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)/t17-,21-,22-/m0/s1.