4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H27N7O6 — CID 138695835

About 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 138695835) has the molecular formula C22H27N7O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 138695835
• Molecular Formula: C22H27N7O6
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.20
• IUPAC Name: 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: NCCOCCOCCn1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
• InChI: InChI=1S/C22H27N7O6/c23-6-8-34-10-11-35-9-7-28-13-14(26-27-28)12-24-16-3-1-2-15-19(16)22(33)29(21(15)32)17-4-5-18(30)25-20(17)31/h1-3,13,17,24H,4-12,23H2,(H,25,30,31)
• InChIKey: GXVUYIATICSLKD-UHFFFAOYSA-N
• XLogP: -0.72
• TPSA: 170.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 138695835) is 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NCCOCCOCCn1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.

What is the InChIKey of 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is GXVUYIATICSLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O6/c23-6-8-34-10-11-35-9-7-28-13-14(26-27-28)12-24-16-3-1-2-15-19(16)22(33)29(21(15)32)17-4-5-18(30)25-20(17)31/h1-3,13,17,24H,4-12,23H2,(H,25,30,31).

What are the key properties of 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 485.50 g/mol, XLogP of -0.72, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 138695835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).