4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C30H36N4O4 — CID 159758570

About 4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 159758570) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 159758570
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: 4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CCCCN1CCN(Cc2ccc(CCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)CC1
• InChI: InChI=1S/C30H36N4O4/c1-2-3-15-32-16-18-33(19-17-32)20-22-9-7-21(8-10-22)11-12-23-5-4-6-24-27(23)30(38)34(29(24)37)25-13-14-26(35)31-28(25)36/h4-10,25H,2-3,11-20H2,1H3,(H,31,35,36)
• InChIKey: YMBJHESTFWHPNE-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
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 4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 159758570) is 4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCCCN1CCN(Cc2ccc(CCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)CC1.

What is the InChIKey of 4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is YMBJHESTFWHPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-2-3-15-32-16-18-33(19-17-32)20-22-9-7-21(8-10-22)11-12-23-5-4-6-24-27(23)30(38)34(29(24)37)25-13-14-26(35)31-28(25)36/h4-10,25H,2-3,11-20H2,1H3,(H,31,35,36).

What are the key properties of 4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 516.64 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 159758570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).