2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C28H24N4O5 — CID 2884139

About 2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2884139) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 2884139
• Molecular Formula: C28H24N4O5
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.17
• IUPAC Name: 2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
• InChI: InChI=1S/C28H24N4O5/c33-23(17-32-25(34)19-7-1-2-8-20(19)26(32)35)30-14-11-29(12-15-30)13-16-31-27(36)21-9-3-5-18-6-4-10-22(24(18)21)28(31)37/h1-10H,11-17H2
• InChIKey: QZXBVQJCTZSJLH-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 98.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 2884139) is 2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.

What is the InChIKey of 2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is QZXBVQJCTZSJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5/c33-23(17-32-25(34)19-7-1-2-8-20(19)26(32)35)30-14-11-29(12-15-30)13-16-31-27(36)21-9-3-5-18-6-4-10-22(24(18)21)28(31)37/h1-10H,11-17H2.

What are the key properties of 2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 496.52 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2884139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).