2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione

C23H30N6O5 — CID 175840433

About 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione (PubChem CID 175840433) has the molecular formula C23H30N6O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione
• PubChem CID: 175840433
• Molecular Formula: C23H30N6O5
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.23
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCNCC(=O)N4CCNCC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C23H30N6O5/c30-18-7-6-17(21(32)27-18)29-22(33)15-4-3-5-16(20(15)23(29)34)26-9-2-1-8-25-14-19(31)28-12-10-24-11-13-28/h3-5,17,24-26H,1-2,6-14H2,(H,27,30,32)
• InChIKey: CXWHRMKHXYXWMS-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 139.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione (CID 175840433) is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCCCNCC(=O)N4CCNCC4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione?

The InChIKey is CXWHRMKHXYXWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O5/c30-18-7-6-17(21(32)27-18)29-22(33)15-4-3-5-16(20(15)23(29)34)26-9-2-1-8-25-14-19(31)28-12-10-24-11-13-28/h3-5,17,24-26H,1-2,6-14H2,(H,27,30,32).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione has a molecular weight of 470.53 g/mol, XLogP of -0.70, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-oxo-2-piperazin-1-ylethyl)amino]butylamino]isoindole-1,3-dione is sourced from PubChem (CID 175840433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).