2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione

C26H26N4O4 — CID 138574795

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 138574795) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 138574795
• Molecular Formula: C26H26N4O4
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.20
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione
• SMILES: C=Cc1ccc(CN2CC(CCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cn1
• InChI: InChI=1S/C26H26N4O4/c1-2-19-9-7-16(12-27-19)13-29-14-17(15-29)6-8-18-4-3-5-20-23(18)26(34)30(25(20)33)21-10-11-22(31)28-24(21)32/h2-5,7,9,12,17,21H,1,6,8,10-11,13-15H2,(H,28,31,32)
• InChIKey: RITYNYYHTFMTLS-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione (CID 138574795) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione is C=Cc1ccc(CN2CC(CCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cn1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione?

The InChIKey is RITYNYYHTFMTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-2-19-9-7-16(12-27-19)13-29-14-17(15-29)6-8-18-4-3-5-20-23(18)26(34)30(25(20)33)21-10-11-22(31)28-24(21)32/h2-5,7,9,12,17,21H,1,6,8,10-11,13-15H2,(H,28,31,32).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 458.52 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]azetidin-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 138574795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).