2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[1-[4-[6-(triazol-2-yl)pyridazin-3-yl]oxyphenyl]cyclopropyl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione

C38H32N8O6 — CID 171612577

About 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[1-[4-[6-(triazol-2-yl)pyridazin-3-yl]oxyphenyl]cyclopropyl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[1-[4-[6-(triazol-2-yl)pyridazin-3-yl]oxyphenyl]cyclopropyl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione (PubChem CID 171612577) has the molecular formula C38H32N8O6 and a molecular weight of 696.72 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[1-[4-[6-(triazol-2-yl)pyridazin-3-yl]oxyphenyl]cyclopropyl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[1-[4-[6-(triazol-2-yl)pyridazin-3-yl]oxyphenyl]cyclopropyl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione
• PubChem CID: 171612577
• Molecular Formula: C38H32N8O6
• Molecular Weight: 696.72 g/mol
• Exact Mass: 696.24
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[1-[4-[6-(triazol-2-yl)pyridazin-3-yl]oxyphenyl]cyclopropyl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NC4CC(Oc5ccc(C6(c7ccc(Oc8ccc(-n9nccn9)nn8)cc7)CC6)cc5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C38H32N8O6/c47-33-13-11-31(35(48)42-33)45-36(49)29-10-5-24(21-30(29)37(45)50)41-25-19-28(20-25)51-26-6-1-22(2-7-26)38(15-16-38)23-3-8-27(9-4-23)52-34-14-12-32(43-44-34)46-39-17-18-40-46/h1-10,12,14,17-18,21,25,28,31,41H,11,13,15-16,19-20H2,(H,42,47,48)
• InChIKey: HDKHMYVQNVHNPH-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 170.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.72
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-5-[[3-[4-[1-[4-[6-(triazol-2-yl)pyridazin-3-yl]oxyphenyl]cyclopropyl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[1-[4-[6-(triazol-2-yl)pyridazin-3-yl]oxyphenyl]cyclopropyl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione (CID 171612577) is 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[1-[4-[6-(triazol-2-yl)pyridazin-3-yl]oxyphenyl]cyclopropyl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[1-[4-[6-(triazol-2-yl)pyridazin-3-yl]oxyphenyl]cyclopropyl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[1-[4-[6-(triazol-2-yl)pyridazin-3-yl]oxyphenyl]cyclopropyl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NC4CC(Oc5ccc(C6(c7ccc(Oc8ccc(-n9nccn9)nn8)cc7)CC6)cc5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[1-[4-[6-(triazol-2-yl)pyridazin-3-yl]oxyphenyl]cyclopropyl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione?

The InChIKey is HDKHMYVQNVHNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N8O6/c47-33-13-11-31(35(48)42-33)45-36(49)29-10-5-24(21-30(29)37(45)50)41-25-19-28(20-25)51-26-6-1-22(2-7-26)38(15-16-38)23-3-8-27(9-4-23)52-34-14-12-32(43-44-34)46-39-17-18-40-46/h1-10,12,14,17-18,21,25,28,31,41H,11,13,15-16,19-20H2,(H,42,47,48).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[1-[4-[6-(triazol-2-yl)pyridazin-3-yl]oxyphenyl]cyclopropyl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[1-[4-[6-(triazol-2-yl)pyridazin-3-yl]oxyphenyl]cyclopropyl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione has a molecular weight of 696.72 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[3-[4-[1-[4-[6-(triazol-2-yl)pyridazin-3-yl]oxyphenyl]cyclopropyl]phenoxy]cyclobutyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 171612577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).