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

C24H31FN2O4S — CID 69351787

IUPAC4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCCCSCCN1CCC(CCC(=O)c2c(F)cnc3ccc(OC)cc23)C(C(=O)O)C1
InChIInChI=1S/C24H31FN2O4S/c1-3-11-32-12-10-27-9-8-16(19(15-27)24(29)30)4-7-22(28)23-18-13-17(31-2)5-6-21(18)26-14-20(23)25/h5-6,13-14,16,19H,3-4,7-12,15H2,1-2H3,(H,29,30)
InChIKeyXZYUVRMXBGFMJL-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.51
Rot. Bonds11

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

4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid (PubChem CID 69351787) has the molecular formula C24H31FN2O4S and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
PubChem CID69351787
Molecular FormulaC24H31FN2O4S
Molecular Weight462.59 g/mol
Exact Mass462.20
IUPAC Name4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCCCSCCN1CCC(CCC(=O)c2c(F)cnc3ccc(OC)cc23)C(C(=O)O)C1
InChIInChI=1S/C24H31FN2O4S/c1-3-11-32-12-10-27-9-8-16(19(15-27)24(29)30)4-7-22(28)23-18-13-17(31-2)5-6-21(18)26-14-20(23)25/h5-6,13-14,16,19H,3-4,7-12,15H2,1-2H3,(H,29,30)
InChIKeyXZYUVRMXBGFMJL-UHFFFAOYSA-N
XLogP4.51
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69346423
(3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69345650
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 21113275
(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)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid
CID 22643876
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 22597903
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
CID 70176828
(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
(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)-1-(2-ethylsulfanylethyl)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176596
1-(2-cyclopropylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113313
(3S,4S)-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69345675

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid?
The IUPAC name of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid (CID 69351787) is 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid is CCCSCCN1CCC(CCC(=O)c2c(F)cnc3ccc(OC)cc23)C(C(=O)O)C1.
What is the InChIKey of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid?
The InChIKey is XZYUVRMXBGFMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O4S/c1-3-11-32-12-10-27-9-8-16(19(15-27)24(29)30)4-7-22(28)23-18-13-17(31-2)5-6-21(18)26-14-20(23)25/h5-6,13-14,16,19H,3-4,7-12,15H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid?
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid has a molecular weight of 462.59 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 69351787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).