2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid

C22H24N2O7 — CID 10180963

About 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid

2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid (PubChem CID 10180963) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid
• PubChem CID: 10180963
• Molecular Formula: C22H24N2O7
• Molecular Weight: 428.44 g/mol
• Exact Mass: 428.16
• IUPAC Name: 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid
• SMILES: O=C(O)COC1CCC(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C22H24N2O7/c25-20(26)12-28-15-5-3-14(4-6-15)11-24-21(27)17-2-1-9-23-22(17)31-16-7-8-18-19(10-16)30-13-29-18/h1-2,7-10,14-15H,3-6,11-13H2,(H,24,27)(H,25,26)
• InChIKey: QUKOXIQAYCSQRM-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 116.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.44
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid?

The IUPAC name of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid (CID 10180963) is 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid.

What is the SMILES notation for 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid?

The canonical SMILES for 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid is O=C(O)COC1CCC(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid?

The InChIKey is QUKOXIQAYCSQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c25-20(26)12-28-15-5-3-14(4-6-15)11-24-21(27)17-2-1-9-23-22(17)31-16-7-8-18-19(10-16)30-13-29-18/h1-2,7-10,14-15H,3-6,11-13H2,(H,24,27)(H,25,26).

What are the key properties of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid?

2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid has a molecular weight of 428.44 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid is sourced from PubChem (CID 10180963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).