3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid

C30H37FN2O3S — CID 70174946

IUPAC3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@@H](F)CCC3CCN(CCSc4ccc(C)cc4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C30H37FN2O3S/c1-21-3-8-25(9-4-21)37-18-17-33-16-14-22(23(20-33)6-12-30(34)35)5-10-28(31)26-13-15-32-29-11-7-24(36-2)19-27(26)29/h3-4,7-9,11,13,15,19,22-23,28H,5-6,10,12,14,16-18,20H2,1-2H3,(H,34,35)/t22?,23?,28-/m0/s1
InChIKeyLCRWWPDFWCJZQG-BSYJTBJZSA-N
MW524.70 g/mol
LogP6.94
Rot. Bonds12

About 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid

3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid (PubChem CID 70174946) has the molecular formula C30H37FN2O3S and a molecular weight of 524.70 g/mol. Its IUPAC name is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
PubChem CID70174946
Molecular FormulaC30H37FN2O3S
Molecular Weight524.70 g/mol
Exact Mass524.25
IUPAC Name3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc([C@@H](F)CCC3CCN(CCSc4ccc(C)cc4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C30H37FN2O3S/c1-21-3-8-25(9-4-21)37-18-17-33-16-14-22(23(20-33)6-12-30(34)35)5-10-28(31)26-13-15-32-29-11-7-24(36-2)19-27(26)29/h3-4,7-9,11,13,15,19,22-23,28H,5-6,10,12,14,16-18,20H2,1-2H3,(H,34,35)/t22?,23?,28-/m0/s1
InChIKeyLCRWWPDFWCJZQG-BSYJTBJZSA-N
XLogP6.94
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid
CID 70175229
3-[(3S,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]sulfanylpropyl]piperidin-3-yl]propanoic acid
CID 70172907
3-[(3R,4R)-1-(2-ethylsulfanylethyl)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 139999643
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)propyl]piperidin-3-yl]propanoic acid
CID 70177758
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70172741
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 70175442
3-[(3S,4R)-1-[2-(2,3-difluorophenyl)sulfanylethyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175267
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)sulfanylpropyl]piperidin-3-yl]propanoic acid
CID 70174240
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70175881
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-[(3S,4R)-1-(3-butylsulfanylpropyl)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70176951
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methoxyphenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 70174350

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid (CID 70174946) is 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](F)CCC3CCN(CCSc4ccc(C)cc4)CC3CCC(=O)O)c2c1.
What is the InChIKey of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid?
The InChIKey is LCRWWPDFWCJZQG-BSYJTBJZSA-N. The full InChI is InChI=1S/C30H37FN2O3S/c1-21-3-8-25(9-4-21)37-18-17-33-16-14-22(23(20-33)6-12-30(34)35)5-10-28(31)26-13-15-32-29-11-7-24(36-2)19-27(26)29/h3-4,7-9,11,13,15,19,22-23,28H,5-6,10,12,14,16-18,20H2,1-2H3,(H,34,35)/t22?,23?,28-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid?
3-[4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid has a molecular weight of 524.70 g/mol, XLogP of 6.94, 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-[2-(4-methylphenyl)sulfanylethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70174946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).