2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-(8-methoxyquinoxalin-2-yl)pyrazol-1-yl]hexylamino]isoindole-1,3-dione

C31H31N7O5 — CID 170548278

About 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-(8-methoxyquinoxalin-2-yl)pyrazol-1-yl]hexylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-(8-methoxyquinoxalin-2-yl)pyrazol-1-yl]hexylamino]isoindole-1,3-dione (PubChem CID 170548278) has the molecular formula C31H31N7O5 and a molecular weight of 581.63 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-(8-methoxyquinoxalin-2-yl)pyrazol-1-yl]hexylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-(8-methoxyquinoxalin-2-yl)pyrazol-1-yl]hexylamino]isoindole-1,3-dione
• PubChem CID: 170548278
• Molecular Formula: C31H31N7O5
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.24
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-(8-methoxyquinoxalin-2-yl)pyrazol-1-yl]hexylamino]isoindole-1,3-dione
• SMILES: COc1cccc2ncc(-c3cnn(CCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc12
• InChI: InChI=1S/C31H31N7O5/c1-43-26-8-6-7-23-28(26)35-24(17-33-23)19-16-34-37(18-19)14-5-3-2-4-13-32-20-9-10-21-22(15-20)31(42)38(30(21)41)25-11-12-27(39)36-29(25)40/h6-10,15-18,25,32H,2-5,11-14H2,1H3,(H,36,39,40)
• InChIKey: JPOJVPKQHUJWMI-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 148.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-5-[6-[4-(8-methoxyquinoxalin-2-yl)pyrazol-1-yl]hexylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-(8-methoxyquinoxalin-2-yl)pyrazol-1-yl]hexylamino]isoindole-1,3-dione (CID 170548278) is 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-(8-methoxyquinoxalin-2-yl)pyrazol-1-yl]hexylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-(8-methoxyquinoxalin-2-yl)pyrazol-1-yl]hexylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-(8-methoxyquinoxalin-2-yl)pyrazol-1-yl]hexylamino]isoindole-1,3-dione is COc1cccc2ncc(-c3cnn(CCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc12.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-(8-methoxyquinoxalin-2-yl)pyrazol-1-yl]hexylamino]isoindole-1,3-dione?

The InChIKey is JPOJVPKQHUJWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O5/c1-43-26-8-6-7-23-28(26)35-24(17-33-23)19-16-34-37(18-19)14-5-3-2-4-13-32-20-9-10-21-22(15-20)31(42)38(30(21)41)25-11-12-27(39)36-29(25)40/h6-10,15-18,25,32H,2-5,11-14H2,1H3,(H,36,39,40).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-(8-methoxyquinoxalin-2-yl)pyrazol-1-yl]hexylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-(8-methoxyquinoxalin-2-yl)pyrazol-1-yl]hexylamino]isoindole-1,3-dione has a molecular weight of 581.63 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-(8-methoxyquinoxalin-2-yl)pyrazol-1-yl]hexylamino]isoindole-1,3-dione is sourced from PubChem (CID 170548278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).