5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid

C28H28N2O6 — CID 140911842

About 5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid

5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid (PubChem CID 140911842) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid
• PubChem CID: 140911842
• Molecular Formula: C28H28N2O6
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.19
• IUPAC Name: 5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cncc(-c2ccccc2OCC(=O)N2CCC(CCc3ccc4c(c3)OCO4)CC2)c1
• InChI: InChI=1S/C28H28N2O6/c31-27(17-34-24-4-2-1-3-23(24)21-14-22(28(32)33)16-29-15-21)30-11-9-19(10-12-30)5-6-20-7-8-25-26(13-20)36-18-35-25/h1-4,7-8,13-16,19H,5-6,9-12,17-18H2,(H,32,33)
• InChIKey: WOGBAUFZNPASQL-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid (CID 140911842) is 5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2ccccc2OCC(=O)N2CCC(CCc3ccc4c(c3)OCO4)CC2)c1.

What is the InChIKey of 5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid?

The InChIKey is WOGBAUFZNPASQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c31-27(17-34-24-4-2-1-3-23(24)21-14-22(28(32)33)16-29-15-21)30-11-9-19(10-12-30)5-6-20-7-8-25-26(13-20)36-18-35-25/h1-4,7-8,13-16,19H,5-6,9-12,17-18H2,(H,32,33).

What are the key properties of 5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid?

5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid has a molecular weight of 488.54 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 140911842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).