[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate

C24H25N3O6 — CID 28561953

About [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 28561953) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

• Compound Name: [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
• PubChem CID: 28561953
• Molecular Formula: C24H25N3O6
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.17
• IUPAC Name: [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
• SMILES: COc1ccc(CC(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)cc1OC
• InChI: InChI=1S/C24H25N3O6/c1-15-16(2)27(13-18-6-5-9-32-18)24(19(15)12-25)26-22(28)14-33-23(29)11-17-7-8-20(30-3)21(10-17)31-4/h5-10H,11,13-14H2,1-4H3,(H,26,28)
• InChIKey: ZPCMAMBSIZCTHS-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 115.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?

The IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (CID 28561953) is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.

What is the SMILES notation for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?

The canonical SMILES for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)cc1OC.

What is the InChIKey of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?

The InChIKey is ZPCMAMBSIZCTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-15-16(2)27(13-18-6-5-9-32-18)24(19(15)12-25)26-22(28)14-33-23(29)11-17-7-8-20(30-3)21(10-17)31-4/h5-10H,11,13-14H2,1-4H3,(H,26,28).

What are the key properties of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 451.48 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 28561953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).