4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid

C26H31N3O3S — CID 22454397

IUPAC4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(CCCC3CCN(CCSc4ccccn4)CC3C(=O)O)c2c1
InChIInChI=1S/C26H31N3O3S/c1-32-21-8-9-24-22(17-21)19(10-13-27-24)5-4-6-20-11-14-29(18-23(20)26(30)31)15-16-33-25-7-2-3-12-28-25/h2-3,7-10,12-13,17,20,23H,4-6,11,14-16,18H2,1H3,(H,30,31)
InChIKeyWCDVQHRWKAFPIK-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.78
Rot. Bonds10

About 4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid

4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid (PubChem CID 22454397) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
PubChem CID22454397
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(CCCC3CCN(CCSc4ccccn4)CC3C(=O)O)c2c1
InChIInChI=1S/C26H31N3O3S/c1-32-21-8-9-24-22(17-21)19(10-13-27-24)5-4-6-20-11-14-29(18-23(20)26(30)31)15-16-33-25-7-2-3-12-28-25/h2-3,7-10,12-13,17,20,23H,4-6,11,14-16,18H2,1H3,(H,30,31)
InChIKeyWCDVQHRWKAFPIK-UHFFFAOYSA-N
XLogP4.78
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174330
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 70177457
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
CID 70173925
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrimidin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 70175825
(3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21346589
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridazin-3-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 70174150
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 21113275
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(1-methylpyrrol-3-yl)butyl]piperidine-3-carboxylic acid
CID 70175142
3-[1-[2-(furan-2-ylsulfanyl)ethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453419
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-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-3-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 22455716

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
The IUPAC name of 4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid (CID 22454397) is 4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid is COc1ccc2nccc(CCCC3CCN(CCSc4ccccn4)CC3C(=O)O)c2c1.
What is the InChIKey of 4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
The InChIKey is WCDVQHRWKAFPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-32-21-8-9-24-22(17-21)19(10-13-27-24)5-4-6-20-11-14-29(18-23(20)26(30)31)15-16-33-25-7-2-3-12-28-25/h2-3,7-10,12-13,17,20,23H,4-6,11,14-16,18H2,1H3,(H,30,31).
What are the key properties of 4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid has a molecular weight of 465.62 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 22454397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).