4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid

C22H28N2O6S — CID 67413301

IUPAC4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)cc1OC1CCN(C(=O)O)C(C(C)C)C1
InChIInChI=1S/C22H28N2O6S/c1-14(2)19-11-17(9-10-23(19)22(26)27)30-20-12-21(25)24(13-15(20)3)16-5-7-18(8-6-16)31(4,28)29/h5-8,12-14,17,19H,9-11H2,1-4H3,(H,26,27)
InChIKeyCRYZUPDMPPDWCD-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.10
Rot. Bonds5

About 4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid

4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid (PubChem CID 67413301) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid
PubChem CID67413301
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCc1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)cc1OC1CCN(C(=O)O)C(C(C)C)C1
InChIInChI=1S/C22H28N2O6S/c1-14(2)19-11-17(9-10-23(19)22(26)27)30-20-12-21(25)24(13-15(20)3)16-5-7-18(8-6-16)31(4,28)29/h5-8,12-14,17,19H,9-11H2,1-4H3,(H,26,27)
InChIKeyCRYZUPDMPPDWCD-UHFFFAOYSA-N
XLogP3.10
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid (CID 67413301) is 4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid is Cc1cn(-c2ccc(S(C)(=O)=O)cc2)c(=O)cc1OC1CCN(C(=O)O)C(C(C)C)C1.
What is the InChIKey of 4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid?
The InChIKey is CRYZUPDMPPDWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-14(2)19-11-17(9-10-23(19)22(26)27)30-20-12-21(25)24(13-15(20)3)16-5-7-18(8-6-16)31(4,28)29/h5-8,12-14,17,19H,9-11H2,1-4H3,(H,26,27).
What are the key properties of 4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid?
4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid has a molecular weight of 448.54 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-propan-2-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67413301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).