QUINAPRILAT HYDRATE

The 3-Isoquinolinecarboxylicacid,2-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-,(3S)-, with the CAS registry number 82768-85-2, is also known as (3S)-2-{N-[(1S)-1-Carboxy-3-phenylpropyl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid. It belongs to the product categories of Various Metabolites and Impurities; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. This chemical's molecular formula is C₂₃H₂₆N₂O₅ and molecular weight is 410.47. What's more, its IUPAC name is called (3S)-2-[(2S)-2-[[(1S)-1-Carboxy-3-phenylpropyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid. This chemical is crystalline solid and can be used as a metabolite of Quinapril and an angiotensin converting enzyme (ACE) inhibitor. The classification codes are Angiotensin-Converting Enzyme Inhibitors; Drug / Therapeutic Agent; Enzyme Inhibitors; Protease Inhibitors. In addition, it is the active metabolite of Quinapril.

Physical properties about 3-Isoquinolinecarboxylicacid,2-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-,(3S)- are: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.01; (4)ACD/LogD (pH 7.4): -0.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 76.15 Å²; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 110.03 cm³; (15)Molar Volume: 318.2 cm³; (16)Surface Tension: 59.7 dyne/cm; (17)Density: 1.289 g/cm³; (18)Flash Point: 361.7 °C; (19)Enthalpy of Vaporization: 104.06 kJ/mol; (20)Boiling Point: 674.5 °C at 760 mmHg; (21)Vapour Pressure: 4.07E-19 mmHg at 25 °C; (22)Melting Point: 166-168 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@@H](N[C@H](C(=O)N2[C@H](C(=O)O)Cc1c(cccc1)C2)C)CCc3ccccc3
(2) InChI: InChI=1/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1
(3) InChIKey: FLSLEGPOVLMJMN-YSSFQJQWBW

The toxicity data is as follows: