Ethyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate

C₂₇H₂₈FNO₄CAS 172336-32-2449.52 g/mol

Open in Covalent MOL file

Alcohol Alkene Aryl halide Ester

Properties

Molecular formula: C₂₇H₂₈FNO₄
Molar mass: 449.52 g/mol
Exact mass: 449.2002 Da
logP: 5.00Crippen estimate
Polar surface area: 79.7 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 9
Stereocentres: R, Sin SMILES atom order

Identifiers

CAS number

172336-32-2

SMILES

CCOC(=O)C[C@H](O)C[C@H](O)C=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1

InChIKey

MAUQAXOHCVNUMX-NHCUHLMSSA-N

InChI

InChI=1S/C27H28FNO4/c1-2-33-25(32)16-21(31)15-20(30)13-14-23-26(17-9-11-19(28)12-10-17)22-5-3-4-6-24(22)29-27(23)18-7-8-18/h3-6,9-14,18,20-21,30-31H,2,7-8,15-16H2,1H3/t20-,21-/m1/s1

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Names and synonyms

2 names

6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-, ethyl ester, (3R,5S)-
6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-, ethyl ester, [S-(R*,S*)]-

Work with Ethyl (3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-6-heptenoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-5-hydroxy-3-oxo-6-heptenoate148901-69-379 % similar Pitavastatin147511-69-175 % similar Pitavastatin calcium147526-32-771 % similar (2E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-2-propenal148901-68-252 % similar 2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinecarboxaldehyde121660-37-551 % similar (2E)-3-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-2-propenenitrile256431-72-850 % similar Rel-methyl (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoate93957-53-049 % similar Methyl 2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinecarboxylate121659-86-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Pitavastatin ethyl ester167073-19-0

Elsewhere

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