2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione

C28H33N5O4 — CID 165172648

About 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione (PubChem CID 165172648) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione
• PubChem CID: 165172648
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione
• SMILES: CCN1CCN(Cc2ccc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2C)CC1
• InChI: InChI=1S/C28H33N5O4/c1-3-31-11-13-32(14-12-31)17-20-8-7-19(15-18(20)2)16-29-22-6-4-5-21-25(22)28(37)33(27(21)36)23-9-10-24(34)30-26(23)35/h4-8,15,23,29H,3,9-14,16-17H2,1-2H3,(H,30,34,35)
• InChIKey: NEJNEGGHYTTYBL-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione (CID 165172648) is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione is CCN1CCN(Cc2ccc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2C)CC1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione?

The InChIKey is NEJNEGGHYTTYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-3-31-11-13-32(14-12-31)17-20-8-7-19(15-18(20)2)16-29-22-6-4-5-21-25(22)28(37)33(27(21)36)23-9-10-24(34)30-26(23)35/h4-8,15,23,29H,3,9-14,16-17H2,1-2H3,(H,30,34,35).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione has a molecular weight of 503.60 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 165172648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).