2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid

C26H28N6O9 — CID 164762824

About 2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid

2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid (PubChem CID 164762824) has the molecular formula C26H28N6O9 and a molecular weight of 568.54 g/mol. Its IUPAC name is 2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid
• PubChem CID: 164762824
• Molecular Formula: C26H28N6O9
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.19
• IUPAC Name: 2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid
• SMILES: COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)NCCNC(=O)O
• InChI: InChI=1S/C26H28N6O9/c1-39-19-10-14(11-20(40-2)23(19)41-13-22(34)27-8-9-28-26(37)38)30-31-17-5-3-4-15-16(17)12-32(25(15)36)18-6-7-21(33)29-24(18)35/h3-5,10-11,18,28H,6-9,12-13H2,1-2H3,(H,27,34)(H,37,38)(H,29,33,35)/b31-30+
• InChIKey: VMXPJQRYBZDHKG-NVQSTNCTSA-N
• XLogP: 1.64
• TPSA: 197.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid?

The IUPAC name of 2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid (CID 164762824) is 2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid.

What is the SMILES notation for 2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid?

The canonical SMILES for 2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid is COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1OCC(=O)NCCNC(=O)O.

What is the InChIKey of 2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid?

The InChIKey is VMXPJQRYBZDHKG-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H28N6O9/c1-39-19-10-14(11-20(40-2)23(19)41-13-22(34)27-8-9-28-26(37)38)30-31-17-5-3-4-15-16(17)12-32(25(15)36)18-6-7-21(33)29-24(18)35/h3-5,10-11,18,28H,6-9,12-13H2,1-2H3,(H,27,34)(H,37,38)(H,29,33,35)/b31-30+.

What are the key properties of 2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid?

2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid has a molecular weight of 568.54 g/mol, XLogP of 1.64, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid is sourced from PubChem (CID 164762824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).