4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid

C26H31FN2O4S2 — CID 22470583

IUPAC4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(CO)c(C(F)CCC3(C(=O)O)CCN(CCSc4cccs4)CC3)c2c1
InChIInChI=1S/C26H31FN2O4S2/c1-33-19-4-5-22-20(15-19)24(18(17-30)16-28-22)21(27)6-7-26(25(31)32)8-10-29(11-9-26)12-14-35-23-3-2-13-34-23/h2-5,13,15-16,21,30H,6-12,14,17H2,1H3,(H,31,32)
InChIKeyUXFUENQEEKYGKE-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.55
Rot. Bonds11

About 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid

4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid (PubChem CID 22470583) has the molecular formula C26H31FN2O4S2 and a molecular weight of 518.68 g/mol. Its IUPAC name is 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid
PubChem CID22470583
Molecular FormulaC26H31FN2O4S2
Molecular Weight518.68 g/mol
Exact Mass518.17
IUPAC Name4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(CO)c(C(F)CCC3(C(=O)O)CCN(CCSc4cccs4)CC3)c2c1
InChIInChI=1S/C26H31FN2O4S2/c1-33-19-4-5-22-20(15-19)24(18(17-30)16-28-22)21(27)6-7-26(25(31)32)8-10-29(11-9-26)12-14-35-23-3-2-13-34-23/h2-5,13,15-16,21,30H,6-12,14,17H2,1H3,(H,31,32)
InChIKeyUXFUENQEEKYGKE-UHFFFAOYSA-N
XLogP5.55
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
CID 22468625
[4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 22469992
2-[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
CID 20796394
[4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 20796743
4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 20796985
4-[(3R)-3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20798036
4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
CID 20797036
4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-pyridin-4-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 20796391
4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxy-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
CID 22468907
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-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20796300
4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 20797099

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid (CID 22470583) is 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid is COc1ccc2ncc(CO)c(C(F)CCC3(C(=O)O)CCN(CCSc4cccs4)CC3)c2c1.
What is the InChIKey of 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid?
The InChIKey is UXFUENQEEKYGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4S2/c1-33-19-4-5-22-20(15-19)24(18(17-30)16-28-22)21(27)6-7-26(25(31)32)8-10-29(11-9-26)12-14-35-23-3-2-13-34-23/h2-5,13,15-16,21,30H,6-12,14,17H2,1H3,(H,31,32).
What are the key properties of 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid?
4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid has a molecular weight of 518.68 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 22470583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).