5-[6-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C30H28BrN7O4 — CID 166994089

About 5-[6-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[6-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166994089) has the molecular formula C30H28BrN7O4 and a molecular weight of 630.50 g/mol. Its IUPAC name is 5-[6-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[6-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166994089
• Molecular Formula: C30H28BrN7O4
• Molecular Weight: 630.50 g/mol
• Exact Mass: 629.14
• IUPAC Name: 5-[6-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCCCCCn4cc(-c5cnc6ccc(Br)cc6n5)cn4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H28BrN7O4/c31-19-5-8-23-24(13-19)35-25(16-33-23)18-15-34-37(17-18)12-4-2-1-3-11-32-20-6-7-21-22(14-20)30(42)38(29(21)41)26-9-10-27(39)36-28(26)40/h5-8,13-17,26,32H,1-4,9-12H2,(H,36,39,40)
• InChIKey: HDXDJKKRSWOFIQ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.50
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-[6-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[6-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166994089) is 5-[6-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[6-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[6-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCCCCn4cc(-c5cnc6ccc(Br)cc6n5)cn4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[6-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is HDXDJKKRSWOFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN7O4/c31-19-5-8-23-24(13-19)35-25(16-33-23)18-15-34-37(17-18)12-4-2-1-3-11-32-20-6-7-21-22(14-20)30(42)38(29(21)41)26-9-10-27(39)36-28(26)40/h5-8,13-17,26,32H,1-4,9-12H2,(H,36,39,40).

What are the key properties of 5-[6-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[6-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 630.50 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-(7-bromoquinoxalin-2-yl)pyrazol-1-yl]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166994089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).