3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C27H34N2O4S — CID 22453419

IUPAC3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc(CCCC3CCN(CCSc4ccco4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C27H34N2O4S/c1-32-23-8-9-25-24(18-23)21(11-13-28-25)5-2-4-20-12-14-29(19-22(20)7-10-26(30)31)15-17-34-27-6-3-16-33-27/h3,6,8-9,11,13,16,18,20,22H,2,4-5,7,10,12,14-15,17,19H2,1H3,(H,30,31)
InChIKeyUNJQUBYMIVDYFX-UHFFFAOYSA-N
MW482.65 g/mol
LogP5.75
Rot. Bonds12

About 3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 22453419) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is 3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
PubChem CID22453419
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC Name3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccc2nccc(CCCC3CCN(CCSc4ccco4)CC3CCC(=O)O)c2c1
InChIInChI=1S/C27H34N2O4S/c1-32-23-8-9-25-24(18-23)21(11-13-28-25)5-2-4-20-12-14-29(19-22(20)7-10-26(30)31)15-17-34-27-6-3-16-33-27/h3,6,8-9,11,13,16,18,20,22H,2,4-5,7,10,12,14-15,17,19H2,1H3,(H,30,31)
InChIKeyUNJQUBYMIVDYFX-UHFFFAOYSA-N
XLogP5.75
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[(3R,4R)-1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172869
3-[(3R,4R)-1-[2-(4-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175773
3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172740
3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453868
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-3-ylsulfanylethyl)piperidin-3-yl]propanoic acid
CID 22454138
3-[(3R,4R)-1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70177643
3-[1-(3-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453246
3-[1-(3-cyclohexylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22454390
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 22455716
3-[(3R,4R)-1-[3-(4-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172756
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 22455023
3-[(3R,4R)-1-[3-(3-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70174637

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 22453419) is 3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCCC3CCN(CCSc4ccco4)CC3CCC(=O)O)c2c1.
What is the InChIKey of 3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?
The InChIKey is UNJQUBYMIVDYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-32-23-8-9-25-24(18-23)21(11-13-28-25)5-2-4-20-12-14-29(19-22(20)7-10-26(30)31)15-17-34-27-6-3-16-33-27/h3,6,8-9,11,13,16,18,20,22H,2,4-5,7,10,12,14-15,17,19H2,1H3,(H,30,31).
What are the key properties of 3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?
3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 482.65 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 22453419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).