4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide

C33H44N6O10 — CID 162767698

About 4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide

4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide (PubChem CID 162767698) has the molecular formula C33H44N6O10 and a molecular weight of 684.75 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
• PubChem CID: 162767698
• Molecular Formula: C33H44N6O10
• Molecular Weight: 684.75 g/mol
• Exact Mass: 684.31
• IUPAC Name: 4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
• SMILES: NC(=O)c1ccc(OCCOCCOCCOCCOCCOCCCCNc2cccc3nnn(C4CCC(=O)NC4=O)c(=O)c23)cc1
• InChI: InChI=1S/C33H44N6O10/c34-31(41)24-6-8-25(9-7-24)49-23-22-48-21-20-47-19-18-46-17-16-45-15-14-44-13-2-1-12-35-26-4-3-5-27-30(26)33(43)39(38-37-27)28-10-11-29(40)36-32(28)42/h3-9,28,35H,1-2,10-23H2,(H2,34,41)(H,36,40,42)
• InChIKey: HPSODNSGYWGQFN-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 204.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.75
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?

The IUPAC name of 4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide (CID 162767698) is 4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide.

What is the SMILES notation for 4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?

The canonical SMILES for 4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide is NC(=O)c1ccc(OCCOCCOCCOCCOCCOCCCCNc2cccc3nnn(C4CCC(=O)NC4=O)c(=O)c23)cc1.

What is the InChIKey of 4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?

The InChIKey is HPSODNSGYWGQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O10/c34-31(41)24-6-8-25(9-7-24)49-23-22-48-21-20-47-19-18-46-17-16-45-15-14-44-13-2-1-12-35-26-4-3-5-27-30(26)33(43)39(38-37-27)28-10-11-29(40)36-32(28)42/h3-9,28,35H,1-2,10-23H2,(H2,34,41)(H,36,40,42).

What are the key properties of 4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?

4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide has a molecular weight of 684.75 g/mol, XLogP of 1.22, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide is sourced from PubChem (CID 162767698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).