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

C27H30N2O6S — CID 67415567

IUPAC4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propan-2-ylphenyl)piperidine-1-carboxylic acid
SMILESCC(C)c1ccc(C2CC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CCN2C(=O)O)cc1
InChIInChI=1S/C27H30N2O6S/c1-18(2)19-4-6-20(7-5-19)25-16-22(13-15-29(25)27(31)32)35-23-12-14-28(26(30)17-23)21-8-10-24(11-9-21)36(3,33)34/h4-12,14,17-18,22,25H,13,15-16H2,1-3H3,(H,31,32)
InChIKeyBOXYBILMJZFCDI-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.63
Rot. Bonds6

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

4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propan-2-ylphenyl)piperidine-1-carboxylic acid (PubChem CID 67415567) 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-propan-2-ylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propan-2-ylphenyl)piperidine-1-carboxylic acid
PubChem CID67415567
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propan-2-ylphenyl)piperidine-1-carboxylic acid
SMILESCC(C)c1ccc(C2CC(Oc3ccn(-c4ccc(S(C)(=O)=O)cc4)c(=O)c3)CCN2C(=O)O)cc1
InChIInChI=1S/C27H30N2O6S/c1-18(2)19-4-6-20(7-5-19)25-16-22(13-15-29(25)27(31)32)35-23-12-14-28(26(30)17-23)21-8-10-24(11-9-21)36(3,33)34/h4-12,14,17-18,22,25H,13,15-16H2,1-3H3,(H,31,32)
InChIKeyBOXYBILMJZFCDI-UHFFFAOYSA-N
XLogP4.63
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.63
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-propan-2-ylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propan-2-ylphenyl)piperidine-1-carboxylic acid (CID 67415567) is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propan-2-ylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propan-2-ylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propan-2-ylphenyl)piperidine-1-carboxylic acid is CC(C)c1ccc(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-propan-2-ylphenyl)piperidine-1-carboxylic acid?
The InChIKey is BOXYBILMJZFCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-18(2)19-4-6-20(7-5-19)25-16-22(13-15-29(25)27(31)32)35-23-12-14-28(26(30)17-23)21-8-10-24(11-9-21)36(3,33)34/h4-12,14,17-18,22,25H,13,15-16H2,1-3H3,(H,31,32).
What are the key properties of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propan-2-ylphenyl)piperidine-1-carboxylic acid?
4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-(4-propan-2-ylphenyl)piperidine-1-carboxylic acid has a molecular weight of 510.61 g/mol, XLogP of 4.63, 6 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-propan-2-ylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67415567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).