4-[2-[2-[4-(6-bromoquinolin-4-yl)phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C32H27BrN4O6 — CID 156633445

About 4-[2-[2-[4-(6-bromoquinolin-4-yl)phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[4-(6-bromoquinolin-4-yl)phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 156633445) has the molecular formula C32H27BrN4O6 and a molecular weight of 643.49 g/mol. Its IUPAC name is 4-[2-[2-[4-(6-bromoquinolin-4-yl)phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[4-(6-bromoquinolin-4-yl)phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 156633445
• Molecular Formula: C32H27BrN4O6
• Molecular Weight: 643.49 g/mol
• Exact Mass: 642.11
• IUPAC Name: 4-[2-[2-[4-(6-bromoquinolin-4-yl)phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCOc4ccc(-c5ccnc6ccc(Br)cc56)cc4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C32H27BrN4O6/c33-20-6-9-25-24(18-20)22(12-13-34-25)19-4-7-21(8-5-19)43-17-16-42-15-14-35-26-3-1-2-23-29(26)32(41)37(31(23)40)27-10-11-28(38)36-30(27)39/h1-9,12-13,18,27,35H,10-11,14-17H2,(H,36,38,39)
• InChIKey: OSYRZPZUJZHECR-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.49
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 4-[2-[2-[4-(6-bromoquinolin-4-yl)phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[2-[4-(6-bromoquinolin-4-yl)phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 156633445) is 4-[2-[2-[4-(6-bromoquinolin-4-yl)phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[2-[4-(6-bromoquinolin-4-yl)phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[2-[4-(6-bromoquinolin-4-yl)phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCOCCOc4ccc(-c5ccnc6ccc(Br)cc56)cc4)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[2-[2-[4-(6-bromoquinolin-4-yl)phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is OSYRZPZUJZHECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrN4O6/c33-20-6-9-25-24(18-20)22(12-13-34-25)19-4-7-21(8-5-19)43-17-16-42-15-14-35-26-3-1-2-23-29(26)32(41)37(31(23)40)27-10-11-28(38)36-30(27)39/h1-9,12-13,18,27,35H,10-11,14-17H2,(H,36,38,39).

What are the key properties of 4-[2-[2-[4-(6-bromoquinolin-4-yl)phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[2-[4-(6-bromoquinolin-4-yl)phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 643.49 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-(6-bromoquinolin-4-yl)phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 156633445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).