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

C28H33ClN2O4S — CID 22470146

IUPAC4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(CCCC3(C(=O)O)CCN(CCSc4ccccc4OC)CC3)c2c1
InChIInChI=1S/C28H33ClN2O4S/c1-34-20-9-10-24-22(18-20)21(23(29)19-30-24)6-5-11-28(27(32)33)12-14-31(15-13-28)16-17-36-26-8-4-3-7-25(26)35-2/h3-4,7-10,18-19H,5-6,11-17H2,1-2H3,(H,32,33)
InChIKeyQLFMSWHQPMSONY-UHFFFAOYSA-N
MW529.10 g/mol
LogP6.19
Rot. Bonds11

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

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid (PubChem CID 22470146) has the molecular formula C28H33ClN2O4S and a molecular weight of 529.10 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
PubChem CID22470146
Molecular FormulaC28H33ClN2O4S
Molecular Weight529.10 g/mol
Exact Mass528.18
IUPAC Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(CCCC3(C(=O)O)CCN(CCSc4ccccc4OC)CC3)c2c1
InChIInChI=1S/C28H33ClN2O4S/c1-34-20-9-10-24-22(18-20)21(23(29)19-30-24)6-5-11-28(27(32)33)12-14-31(15-13-28)16-17-36-26-8-4-3-7-25(26)35-2/h3-4,7-10,18-19H,5-6,11-17H2,1-2H3,(H,32,33)
InChIKeyQLFMSWHQPMSONY-UHFFFAOYSA-N
XLogP6.19
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.10
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22469102
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20796300
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-methoxyphenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 22469917
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-cyclopentylsulfanylpropyl)piperidine-4-carboxylic acid
CID 22470629
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22469302
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(4-methoxyphenyl)sulfanylethyl]piperidin-4-yl]acetic acid
CID 22469583
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylsulfanylpropyl)piperidin-4-yl]acetic acid
CID 22468946
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-4-carboxamide
CID 22470784
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[3-(2-fluorophenyl)sulfanylpropyl]piperidine-4-carboxylic acid
CID 20797514
3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid
CID 21113178
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,5-difluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22468836
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[3-(2,6-difluorophenyl)sulfanylpropyl]-N-hydroxypiperidine-4-carboxamide
CID 22468784

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid (CID 22470146) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c(CCCC3(C(=O)O)CCN(CCSc4ccccc4OC)CC3)c2c1.
What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid?
The InChIKey is QLFMSWHQPMSONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O4S/c1-34-20-9-10-24-22(18-20)21(23(29)19-30-24)6-5-11-28(27(32)33)12-14-31(15-13-28)16-17-36-26-8-4-3-7-25(26)35-2/h3-4,7-10,18-19H,5-6,11-17H2,1-2H3,(H,32,33).
What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid?
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid has a molecular weight of 529.10 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22470146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).