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

C24H31ClN2O3S — CID 22597944

IUPAC4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(CCCC3CCN(CCSC4CC4)CC3C(=O)O)c2c1
InChIInChI=1S/C24H31ClN2O3S/c1-30-17-5-8-23-20(13-17)19(22(25)14-26-23)4-2-3-16-9-10-27(15-21(16)24(28)29)11-12-31-18-6-7-18/h5,8,13-14,16,18,21H,2-4,6-7,9-12,15H2,1H3,(H,28,29)
InChIKeyIFAZGOLFDIJMAU-UHFFFAOYSA-N
MW463.04 g/mol
LogP5.14
Rot. Bonds10

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

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid (PubChem CID 22597944) has the molecular formula C24H31ClN2O3S and a molecular weight of 463.04 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid
PubChem CID22597944
Molecular FormulaC24H31ClN2O3S
Molecular Weight463.04 g/mol
Exact Mass462.17
IUPAC Name4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2ncc(Cl)c(CCCC3CCN(CCSC4CC4)CC3C(=O)O)c2c1
InChIInChI=1S/C24H31ClN2O3S/c1-30-17-5-8-23-20(13-17)19(22(25)14-26-23)4-2-3-16-9-10-27(15-21(16)24(28)29)11-12-31-18-6-7-18/h5,8,13-14,16,18,21H,2-4,6-7,9-12,15H2,1H3,(H,28,29)
InChIKeyIFAZGOLFDIJMAU-UHFFFAOYSA-N
XLogP5.14
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.04
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid
CID 22597911
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid
CID 22597973
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3,5-difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 22597892
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid
CID 22643876
1-(2-cyclopropylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113313
(3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21346589
(3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69345650
(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
CID 70175551
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-cyclopentylsulfanylethyl)piperidin-3-yl]acetic acid
CID 22597922
(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]piperidine-3-carboxylic acid
CID 23530868
1-(2-cyclobutylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113307
(3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174330

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid?
The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid (CID 22597944) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid is COc1ccc2ncc(Cl)c(CCCC3CCN(CCSC4CC4)CC3C(=O)O)c2c1.
What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid?
The InChIKey is IFAZGOLFDIJMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3S/c1-30-17-5-8-23-20(13-17)19(22(25)14-26-23)4-2-3-16-9-10-27(15-21(16)24(28)29)11-12-31-18-6-7-18/h5,8,13-14,16,18,21H,2-4,6-7,9-12,15H2,1H3,(H,28,29).
What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid?
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid has a molecular weight of 463.04 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 22597944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).