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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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).