1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid

C27H37FN2O3S — CID 22469326

IUPAC1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(C)c(C(F)CCC3(C(=O)O)CCN(CCSC4CCCC4)CC3)c2c1
InChIInChI=1S/C27H37FN2O3S/c1-19-18-29-24-8-7-20(33-2)17-22(24)25(19)23(28)9-10-27(26(31)32)11-13-30(14-12-27)15-16-34-21-5-3-4-6-21/h7-8,17-18,21,23H,3-6,9-16H2,1-2H3,(H,31,32)
InChIKeyCYPMXXUTJOUAOA-UHFFFAOYSA-N
MW488.67 g/mol
LogP6.19
Rot. Bonds10

About 1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid

1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid (PubChem CID 22469326) has the molecular formula C27H37FN2O3S and a molecular weight of 488.67 g/mol. Its IUPAC name is 1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid
PubChem CID22469326
Molecular FormulaC27H37FN2O3S
Molecular Weight488.67 g/mol
Exact Mass488.25
IUPAC Name1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(C)c(C(F)CCC3(C(=O)O)CCN(CCSC4CCCC4)CC3)c2c1
InChIInChI=1S/C27H37FN2O3S/c1-19-18-29-24-8-7-20(33-2)17-22(24)25(19)23(28)9-10-27(26(31)32)11-13-30(14-12-27)15-16-34-21-5-3-4-6-21/h7-8,17-18,21,23H,3-6,9-16H2,1-2H3,(H,31,32)
InChIKeyCYPMXXUTJOUAOA-UHFFFAOYSA-N
XLogP6.19
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
CID 20797096
1-(2-cyclopentylsulfanylethyl)-4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
CID 22471653
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide
CID 22468914
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide
CID 20796376
4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 20797099
4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-cyclopentylsulfanylethyl)-N-hydroxypiperidine-4-carboxamide
CID 20796221
4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22471400
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(3-cyclohexylsulfanylpropyl)piperidine-4-carboxylic acid
CID 20797614
4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 22470946
4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 20797127
4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 22471662
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 20796391

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid (CID 22469326) is 1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid is COc1ccc2ncc(C)c(C(F)CCC3(C(=O)O)CCN(CCSC4CCCC4)CC3)c2c1.
What is the InChIKey of 1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid?
The InChIKey is CYPMXXUTJOUAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O3S/c1-19-18-29-24-8-7-20(33-2)17-22(24)25(19)23(28)9-10-27(26(31)32)11-13-30(14-12-27)15-16-34-21-5-3-4-6-21/h7-8,17-18,21,23H,3-6,9-16H2,1-2H3,(H,31,32).
What are the key properties of 1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid?
1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid has a molecular weight of 488.67 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22469326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).