4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid

C27H30N2O6S — CID 67414142

IUPAC4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid
SMILESCCCc1ccc(C2CC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CCN2C(=O)O)cc1
InChIInChI=1S/C27H30N2O6S/c1-3-4-19-5-7-20(8-6-19)25-17-22(14-16-29(25)27(31)32)35-23-13-15-28(26(30)18-23)21-9-11-24(12-10-21)36(2,33)34/h5-13,15,18,22,25H,3-4,14,16-17H2,1-2H3,(H,31,32)
InChIKeyHIADGVHEGPDMRF-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.46
Rot. Bonds7

About 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid

4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid (PubChem CID 67414142) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid
PubChem CID67414142
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid
SMILESCCCc1ccc(C2CC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CCN2C(=O)O)cc1
InChIInChI=1S/C27H30N2O6S/c1-3-4-19-5-7-20(8-6-19)25-17-22(14-16-29(25)27(31)32)35-23-13-15-28(26(30)18-23)21-9-11-24(12-10-21)36(2,33)34/h5-13,15,18,22,25H,3-4,14,16-17H2,1-2H3,(H,31,32)
InChIKeyHIADGVHEGPDMRF-UHFFFAOYSA-N
XLogP4.46
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-tert-butylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 67414911
4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propan-2-ylphenyl)piperidine-1-carboxylic acid
CID 67415567
2-(2-chlorophenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 67413426
4-(1-benzoylpiperidin-4-yl)oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 25204715
4-(8-azabicyclo[3.2.1]octan-3-yloxy)-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 67367085
4-[1-(3-methylbutanoyl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 25204781
4-(4-acetylcyclohexyl)oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 58458108
N-cyclopentyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxamide
CID 25205058
4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 25204037
2-tert-butyl-3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxymethyl]azetidine-1-carboxylic acid
CID 67414303
2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid
CID 67414257
cyclohexa-1,5-dien-1-yl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 143747954

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid (CID 67414142) is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid is CCCc1ccc(C2CC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CCN2C(=O)O)cc1.
What is the InChIKey of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid?
The InChIKey is HIADGVHEGPDMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-3-4-19-5-7-20(8-6-19)25-17-22(14-16-29(25)27(31)32)35-23-13-15-28(26(30)18-23)21-9-11-24(12-10-21)36(2,33)34/h5-13,15,18,22,25H,3-4,14,16-17H2,1-2H3,(H,31,32).
What are the key properties of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid?
4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid has a molecular weight of 510.61 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67414142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).