3-[7-[5-(6-ethynyl-3-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H21N3O3 — CID 134352513

About 3-[7-[5-(6-ethynyl-3-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[5-(6-ethynyl-3-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134352513) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[7-[5-(6-ethynyl-3-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[5-(6-ethynyl-3-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 134352513
• Molecular Formula: C25H21N3O3
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.16
• IUPAC Name: 3-[7-[5-(6-ethynyl-3-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C#Cc1ccc(CCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cn1
• InChI: InChI=1S/C25H21N3O3/c1-2-19-12-11-17(15-26-19)7-4-3-5-8-18-9-6-10-20-21(18)16-28(25(20)31)22-13-14-23(29)27-24(22)30/h1,6,9-12,15,22H,3-4,7,13-14,16H2,(H,27,29,30)
• InChIKey: QKHWFMIZYNZILM-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 3-[7-[5-(6-ethynyl-3-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[5-(6-ethynyl-3-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134352513) is 3-[7-[5-(6-ethynyl-3-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[5-(6-ethynyl-3-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[5-(6-ethynyl-3-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C#Cc1ccc(CCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cn1.

What is the InChIKey of 3-[7-[5-(6-ethynyl-3-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QKHWFMIZYNZILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-2-19-12-11-17(15-26-19)7-4-3-5-8-18-9-6-10-20-21(18)16-28(25(20)31)22-13-14-23(29)27-24(22)30/h1,6,9-12,15,22H,3-4,7,13-14,16H2,(H,27,29,30).

What are the key properties of 3-[7-[5-(6-ethynyl-3-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[5-(6-ethynyl-3-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 411.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-(6-ethynyl-3-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134352513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).