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

C26H29N5O6S — CID 69168279

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

6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylic acid (PubChem CID 69168279) has the molecular formula C26H29N5O6S and a molecular weight of 539.61 g/mol. Its IUPAC name is 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylic acid
• PubChem CID: 69168279
• Molecular Formula: C26H29N5O6S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.18
• IUPAC Name: 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylic acid
• SMILES: N#Cc1cc(C(=O)O)c(CN2CCCCC2=O)nc1N1CCC(C(=O)NS(=O)(=O)Cc2ccccc2)CC1
• InChI: InChI=1S/C26H29N5O6S/c27-15-20-14-21(26(34)35)22(16-31-11-5-4-8-23(31)32)28-24(20)30-12-9-19(10-13-30)25(33)29-38(36,37)17-18-6-2-1-3-7-18/h1-3,6-7,14,19H,4-5,8-13,16-17H2,(H,29,33)(H,34,35)
• InChIKey: FJKFSVQYCYLRBY-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 160.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylic acid (CID 69168279) is 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylic acid is N#Cc1cc(C(=O)O)c(CN2CCCCC2=O)nc1N1CCC(C(=O)NS(=O)(=O)Cc2ccccc2)CC1.

What is the InChIKey of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylic acid?

The InChIKey is FJKFSVQYCYLRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6S/c27-15-20-14-21(26(34)35)22(16-31-11-5-4-8-23(31)32)28-24(20)30-12-9-19(10-13-30)25(33)29-38(36,37)17-18-6-2-1-3-7-18/h1-3,6-7,14,19H,4-5,8-13,16-17H2,(H,29,33)(H,34,35).

What are the key properties of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylic acid?

6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylic acid has a molecular weight of 539.61 g/mol, XLogP of 2.03, 8 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-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 69168279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).