[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate

C26H24N4O6 — CID 4785082

About [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate

[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate (PubChem CID 4785082) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate
• PubChem CID: 4785082
• Molecular Formula: C26H24N4O6
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.17
• IUPAC Name: [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate
• SMILES: COc1ccccc1Nc1ncccc1C(=O)OCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H24N4O6/c1-33-21-8-3-2-7-20(21)29-25-19(6-4-12-28-25)26(32)36-17-24(31)30(13-5-11-27)18-9-10-22-23(16-18)35-15-14-34-22/h2-4,6-10,12,16H,5,13-15,17H2,1H3,(H,28,29)
• InChIKey: JHKSRWAPTFMJBY-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 123.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate?

The IUPAC name of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate (CID 4785082) is [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate.

What is the SMILES notation for [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate?

The canonical SMILES for [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate is COc1ccccc1Nc1ncccc1C(=O)OCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2.

What is the InChIKey of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate?

The InChIKey is JHKSRWAPTFMJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-33-21-8-3-2-7-20(21)29-25-19(6-4-12-28-25)26(32)36-17-24(31)30(13-5-11-27)18-9-10-22-23(16-18)35-15-14-34-22/h2-4,6-10,12,16H,5,13-15,17H2,1H3,(H,28,29).

What are the key properties of [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate?

[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate has a molecular weight of 488.50 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate is sourced from PubChem (CID 4785082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).