4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid

C25H35FN2O3S — CID 22643876

IUPAC4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid
SMILESCCCSCCCN1CCC(CCCc2c(F)cnc3ccc(OC)cc23)C(C(=O)O)C1
InChIInChI=1S/C25H35FN2O3S/c1-3-13-32-14-5-11-28-12-10-18(22(17-28)25(29)30)6-4-7-20-21-15-19(31-2)8-9-24(21)27-16-23(20)26/h8-9,15-16,18,22H,3-7,10-14,17H2,1-2H3,(H,29,30)
InChIKeyVZRUMEKXZSBAJE-UHFFFAOYSA-N
MW462.63 g/mol
LogP5.26
Rot. Bonds12

About 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid

4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid (PubChem CID 22643876) has the molecular formula C25H35FN2O3S and a molecular weight of 462.63 g/mol. Its IUPAC name is 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid
PubChem CID22643876
Molecular FormulaC25H35FN2O3S
Molecular Weight462.63 g/mol
Exact Mass462.24
IUPAC Name4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid
SMILESCCCSCCCN1CCC(CCCc2c(F)cnc3ccc(OC)cc23)C(C(=O)O)C1
InChIInChI=1S/C25H35FN2O3S/c1-3-13-32-14-5-11-28-12-10-18(22(17-28)25(29)30)6-4-7-20-21-15-19(31-2)8-9-24(21)27-16-23(20)26/h8-9,15-16,18,22H,3-7,10-14,17H2,1-2H3,(H,29,30)
InChIKeyVZRUMEKXZSBAJE-UHFFFAOYSA-N
XLogP5.26
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
CID 69351787
(3S,4S)-1-(2-butylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69346423
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid
CID 22597944
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
(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidine-3-carboxylic acid
CID 70176828
(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176948
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 22643929
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 10278774
(3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21346589
(3R,4R)-1-[4-(2,6-difluorophenyl)butyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21347590
(3S,4S)-1-(2-cyclohexylsulfanylethyl)-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 69345650

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid?
The IUPAC name of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid (CID 22643876) is 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid?
The canonical SMILES for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid is CCCSCCCN1CCC(CCCc2c(F)cnc3ccc(OC)cc23)C(C(=O)O)C1.
What is the InChIKey of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid?
The InChIKey is VZRUMEKXZSBAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O3S/c1-3-13-32-14-5-11-28-12-10-18(22(17-28)25(29)30)6-4-7-20-21-15-19(31-2)8-9-24(21)27-16-23(20)26/h8-9,15-16,18,22H,3-7,10-14,17H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid?
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid has a molecular weight of 462.63 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 22643876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).