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

C27H32FN3O3S — CID 20797099

IUPAC4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(C)c([C@H](F)CCC3(C(=O)O)CCN(CCSc4ccccn4)CC3)c2c1
InChIInChI=1S/C27H32FN3O3S/c1-19-18-30-23-7-6-20(34-2)17-21(23)25(19)22(28)8-9-27(26(32)33)10-13-31(14-11-27)15-16-35-24-5-3-4-12-29-24/h3-7,12,17-18,22H,8-11,13-16H2,1-2H3,(H,32,33)/t22-/m1/s1
InChIKeyLFPCSPWMTZPBGD-JOCHJYFZSA-N
MW497.64 g/mol
LogP5.70
Rot. Bonds10

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

4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid (PubChem CID 20797099) has the molecular formula C27H32FN3O3S and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid
PubChem CID20797099
Molecular FormulaC27H32FN3O3S
Molecular Weight497.64 g/mol
Exact Mass497.21
IUPAC Name4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(C)c([C@H](F)CCC3(C(=O)O)CCN(CCSc4ccccn4)CC3)c2c1
InChIInChI=1S/C27H32FN3O3S/c1-19-18-30-23-7-6-20(34-2)17-21(23)25(19)22(28)8-9-27(26(32)33)10-13-31(14-11-27)15-16-35-24-5-3-4-12-29-24/h3-7,12,17-18,22H,8-11,13-16H2,1-2H3,(H,32,33)/t22-/m1/s1
InChIKeyLFPCSPWMTZPBGD-JOCHJYFZSA-N
XLogP5.70
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-cyclopentylsulfanylethyl)-4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxylic acid
CID 22469326
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-fluoropropyl]-1-[2-(2-methoxyphenyl)sulfanylethyl]piperidine-4-carboxylic acid
CID 20796300
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-(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-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-(3-pyridin-2-ylsulfanylpropyl)piperidine-4-carboxamide
CID 22470188
3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid
CID 21113178
4-[3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-4-carboxylic acid
CID 22470583
[4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 22471391
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 22468951

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid (CID 20797099) is 4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid is COc1ccc2ncc(C)c([C@H](F)CCC3(C(=O)O)CCN(CCSc4ccccn4)CC3)c2c1.
What is the InChIKey of 4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid?
The InChIKey is LFPCSPWMTZPBGD-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H32FN3O3S/c1-19-18-30-23-7-6-20(34-2)17-21(23)25(19)22(28)8-9-27(26(32)33)10-13-31(14-11-27)15-16-35-24-5-3-4-12-29-24/h3-7,12,17-18,22H,8-11,13-16H2,1-2H3,(H,32,33)/t22-/m1/s1.
What are the key properties of 4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid?
4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid has a molecular weight of 497.64 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 20797099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).