3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid

C28H35FN2O3S — CID 70175961

IUPAC3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@@H](F)CCC3CCN(CCCc4ccsc4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C28H35FN2O3S/c1-34-23-6-8-27-25(17-23)24(10-13-30-27)26(29)7-4-21-11-15-31(18-22(21)5-9-28(32)33)14-2-3-20-12-16-35-19-20/h6,8,10,12-13,16-17,19,21-22,26H,2-5,7,9,11,14-15,18H2,1H3,(H,32,33)/t21?,22?,26-/m0/s1
InChIKeyIPIVVYFGPLGTKP-LUFKIMSYSA-N
MW498.66 g/mol
LogP6.53
Rot. Bonds12

About 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid

3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid (PubChem CID 70175961) has the molecular formula C28H35FN2O3S and a molecular weight of 498.66 g/mol. Its IUPAC name is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid
PubChem CID70175961
Molecular FormulaC28H35FN2O3S
Molecular Weight498.66 g/mol
Exact Mass498.24
IUPAC Name3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@@H](F)CCC3CCN(CCCc4ccsc4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C28H35FN2O3S/c1-34-23-6-8-27-25(17-23)24(10-13-30-27)26(29)7-4-21-11-15-31(18-22(21)5-9-28(32)33)14-2-3-20-12-16-35-19-20/h6,8,10,12-13,16-17,19,21-22,26H,2-5,7,9,11,14-15,18H2,1H3,(H,32,33)/t21?,22?,26-/m0/s1
InChIKeyIPIVVYFGPLGTKP-LUFKIMSYSA-N
XLogP6.53
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid
CID 70177281
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid
CID 70177758
3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 70175333
3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]propanoic acid
CID 139999691
3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidin-3-yl]propanoic acid
CID 70174281
3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid
CID 139999708
3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-4-ylbutyl)piperidin-3-yl]propanoic acid
CID 70174124
3-[(3S,4R)-1-[4-(3-chlorothiophen-2-yl)butyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175020
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 70175442
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylthiophen-2-yl)butyl]piperidin-3-yl]propanoic acid
CID 70173715
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]propanoic acid
CID 70172283
3-[(3S,4R)-1-[3-(2-chlorophenyl)propyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172334

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid (CID 70175961) is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](F)CCC3CCN(CCCc4ccsc4)CC3CCC(=O)O)c2c1.
What is the InChIKey of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid?
The InChIKey is IPIVVYFGPLGTKP-LUFKIMSYSA-N. The full InChI is InChI=1S/C28H35FN2O3S/c1-34-23-6-8-27-25(17-23)24(10-13-30-27)26(29)7-4-21-11-15-31(18-22(21)5-9-28(32)33)14-2-3-20-12-16-35-19-20/h6,8,10,12-13,16-17,19,21-22,26H,2-5,7,9,11,14-15,18H2,1H3,(H,32,33)/t21?,22?,26-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid?
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid has a molecular weight of 498.66 g/mol, XLogP of 6.53, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylpropyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).