2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid

C25H26N4O6 — CID 156635128

About 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid

2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid (PubChem CID 156635128) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid
• PubChem CID: 156635128
• Molecular Formula: C25H26N4O6
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.19
• IUPAC Name: 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid
• SMILES: O=C(O)CN1CCC(N2CC(C#Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1
• InChI: InChI=1S/C25H26N4O6/c30-21-6-5-20(23(33)26-21)29-24(34)18-4-3-15(11-19(18)25(29)35)1-2-16-12-28(13-16)17-7-9-27(10-8-17)14-22(31)32/h3-4,11,16-17,20H,5-10,12-14H2,(H,31,32)(H,26,30,33)
• InChIKey: KNFOOQDSWJPXNK-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 127.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid (CID 156635128) is 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(N2CC(C#Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1.

What is the InChIKey of 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid?

The InChIKey is KNFOOQDSWJPXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6/c30-21-6-5-20(23(33)26-21)29-24(34)18-4-3-15(11-19(18)25(29)35)1-2-16-12-28(13-16)17-7-9-27(10-8-17)14-22(31)32/h3-4,11,16-17,20H,5-10,12-14H2,(H,31,32)(H,26,30,33).

What are the key properties of 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid?

2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid has a molecular weight of 478.51 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 156635128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).