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

C26H28FN3O4S — CID 21113275

IUPAC4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2ncc(F)c(C(=O)CCC3CCN(CCSc4ccccn4)CC3C(=O)O)c2c1
InChIInChI=1S/C26H28FN3O4S/c1-34-18-6-7-22-19(14-18)25(21(27)15-29-22)23(31)8-5-17-9-11-30(16-20(17)26(32)33)12-13-35-24-4-2-3-10-28-24/h2-4,6-7,10,14-15,17,20H,5,8-9,11-13,16H2,1H3,(H,32,33)
InChIKeyBQFHMOFDLAWXKU-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.56
Rot. Bonds10

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

4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid (PubChem CID 21113275) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
PubChem CID21113275
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2ncc(F)c(C(=O)CCC3CCN(CCSc4ccccn4)CC3C(=O)O)c2c1
InChIInChI=1S/C26H28FN3O4S/c1-34-18-6-7-22-19(14-18)25(21(27)15-29-22)23(31)8-5-17-9-11-30(16-20(17)26(32)33)12-13-35-24-4-2-3-10-28-24/h2-4,6-7,10,14-15,17,20H,5,8-9,11-13,16H2,1H3,(H,32,33)
InChIKeyBQFHMOFDLAWXKU-UHFFFAOYSA-N
XLogP4.56
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
CID 69346381
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
CID 69351787
(3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69345650
(3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69346423
(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-yl-2-sulfanylethyl)piperidine-3-carboxylic acid
CID 87793688
4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22454397
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 22597903
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 69346496
(3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69345675
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-[(4-fluoro-2-pyridinyl)sulfanyl]ethyl]piperidine-3-carboxylic acid
CID 22597973
(3S,4S)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(4-fluorothiophen-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 69345640
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyrazin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 70175084

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
The IUPAC name of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid (CID 21113275) is 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid is COc1ccc2ncc(F)c(C(=O)CCC3CCN(CCSc4ccccn4)CC3C(=O)O)c2c1.
What is the InChIKey of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
The InChIKey is BQFHMOFDLAWXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-34-18-6-7-22-19(14-18)25(21(27)15-29-22)23(31)8-5-17-9-11-30(16-20(17)26(32)33)12-13-35-24-4-2-3-10-28-24/h2-4,6-7,10,14-15,17,20H,5,8-9,11-13,16H2,1H3,(H,32,33).
What are the key properties of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid has a molecular weight of 497.59 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 21113275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).