3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H32N4O5 — CID 156882901

About 3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156882901) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156882901
• Molecular Formula: C24H32N4O5
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.24
• IUPAC Name: 3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CNCCOCCOCCNCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C24H32N4O5/c1-25-11-13-32-15-16-33-14-12-26-10-3-2-5-18-6-4-7-19-20(18)17-28(24(19)31)21-8-9-22(29)27-23(21)30/h4,6-7,21,25-26H,3,8-17H2,1H3,(H,27,29,30)
• InChIKey: FNWWGVWJHBTKIY-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156882901) is 3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CNCCOCCOCCNCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FNWWGVWJHBTKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-25-11-13-32-15-16-33-14-12-26-10-3-2-5-18-6-4-7-19-20(18)17-28(24(19)31)21-8-9-22(29)27-23(21)30/h4,6-7,21,25-26H,3,8-17H2,1H3,(H,27,29,30).

What are the key properties of 3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 456.54 g/mol, XLogP of 0.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156882901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).