6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid

C25H30N4O6S — CID 69269608

IUPAC6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid
SMILESCCc1c(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc(CCOC)c1C(=O)O
InChIInChI=1S/C25H30N4O6S/c1-3-19-20(15-26)23(27-21(11-14-35-2)22(19)25(31)32)29-12-9-18(10-13-29)24(30)28-36(33,34)16-17-7-5-4-6-8-17/h4-8,18H,3,9-14,16H2,1-2H3,(H,28,30)(H,31,32)
InChIKeySVKTUHFZYBFXOY-UHFFFAOYSA-N
MW514.60 g/mol
LogP2.27
Rot. Bonds10

About 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid

6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid (PubChem CID 69269608) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid
PubChem CID69269608
Molecular FormulaC25H30N4O6S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Name6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid
SMILESCCc1c(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc(CCOC)c1C(=O)O
InChIInChI=1S/C25H30N4O6S/c1-3-19-20(15-26)23(27-21(11-14-35-2)22(19)25(31)32)29-12-9-18(10-13-29)24(30)28-36(33,34)16-17-7-5-4-6-8-17/h4-8,18H,3,9-14,16H2,1-2H3,(H,28,30)(H,31,32)
InChIKeySVKTUHFZYBFXOY-UHFFFAOYSA-N
XLogP2.27
TPSA149.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid (CID 69269608) is 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid is CCc1c(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc(CCOC)c1C(=O)O.
What is the InChIKey of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid?
The InChIKey is SVKTUHFZYBFXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S/c1-3-19-20(15-26)23(27-21(11-14-35-2)22(19)25(31)32)29-12-9-18(10-13-29)24(30)28-36(33,34)16-17-7-5-4-6-8-17/h4-8,18H,3,9-14,16H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid?
6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid has a molecular weight of 514.60 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-4-ethyl-2-(2-methoxyethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 69269608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).