2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione

C22H21N5O5 — CID 134352509

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 134352509) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione
• PubChem CID: 134352509
• Molecular Formula: C22H21N5O5
• Molecular Weight: 435.44 g/mol
• Exact Mass: 435.15
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione
• SMILES: C#Cc1cnn(CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C22H21N5O5/c1-2-14-12-24-26(13-14)9-11-32-10-8-23-16-5-3-4-15-19(16)22(31)27(21(15)30)17-6-7-18(28)25-20(17)29/h1,3-5,12-13,17,23H,6-11H2,(H,25,28,29)
• InChIKey: UBJKETISFIWWIQ-UHFFFAOYSA-N
• XLogP: 0.39
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.44
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione (CID 134352509) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione is C#Cc1cnn(CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione?

The InChIKey is UBJKETISFIWWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-2-14-12-24-26(13-14)9-11-32-10-8-23-16-5-3-4-15-19(16)22(31)27(21(15)30)17-6-7-18(28)25-20(17)29/h1,3-5,12-13,17,23H,6-11H2,(H,25,28,29).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 435.44 g/mol, XLogP of 0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 134352509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).