2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid

C29H35ClN2O4S — CID 22469583

IUPAC2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(SCCN2CCC(CCCc3c(Cl)cnc4ccc(OC)cc34)(CC(=O)O)CC2)cc1
InChIInChI=1S/C29H35ClN2O4S/c1-35-21-5-8-23(9-6-21)37-17-16-32-14-12-29(13-15-32,19-28(33)34)11-3-4-24-25-18-22(36-2)7-10-27(25)31-20-26(24)30/h5-10,18,20H,3-4,11-17,19H2,1-2H3,(H,33,34)
InChIKeyRCAPWTFGRNXRTJ-UHFFFAOYSA-N
MW543.13 g/mol
LogP6.58
Rot. Bonds12

About 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid (PubChem CID 22469583) has the molecular formula C29H35ClN2O4S and a molecular weight of 543.13 g/mol. Its IUPAC name is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
PubChem CID22469583
Molecular FormulaC29H35ClN2O4S
Molecular Weight543.13 g/mol
Exact Mass542.20
IUPAC Name2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
SMILESCOc1ccc(SCCN2CCC(CCCc3c(Cl)cnc4ccc(OC)cc34)(CC(=O)O)CC2)cc1
InChIInChI=1S/C29H35ClN2O4S/c1-35-21-5-8-23(9-6-21)37-17-16-32-14-12-29(13-15-32,19-28(33)34)11-3-4-24-25-18-22(36-2)7-10-27(25)31-20-26(24)30/h5-10,18,20H,3-4,11-17,19H2,1-2H3,(H,33,34)
InChIKeyRCAPWTFGRNXRTJ-UHFFFAOYSA-N
XLogP6.58
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.13
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic 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

2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylsulfanylpropyl)piperidin-4-yl]acetic acid
CID 22468946
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(3-chlorophenyl)sulfanylpropyl]piperidin-4-yl]acetic acid
CID 22469262
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(cyclopentylmethyl)piperidin-4-yl]acetic acid
CID 22470936
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-4-yl]acetic acid
CID 22470004
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid
CID 22468939
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidin-4-yl]acetic acid
CID 22470328
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(4-fluorophenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22471401
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]piperidin-4-yl]acetic acid
CID 22468898
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 20797395
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22469102
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22470146
2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
CID 22468677

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid (CID 22469583) is 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid is COc1ccc(SCCN2CCC(CCCc3c(Cl)cnc4ccc(OC)cc34)(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid?
The InChIKey is RCAPWTFGRNXRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O4S/c1-35-21-5-8-23(9-6-21)37-17-16-32-14-12-29(13-15-32,19-28(33)34)11-3-4-24-25-18-22(36-2)7-10-27(25)31-20-26(24)30/h5-10,18,20H,3-4,11-17,19H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid?
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid has a molecular weight of 543.13 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22469583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).