1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea

C41H46N8O5 — CID 162680618

About 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea

1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea (PubChem CID 162680618) has the molecular formula C41H46N8O5 and a molecular weight of 730.87 g/mol. Its IUPAC name is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea
• PubChem CID: 162680618
• Molecular Formula: C41H46N8O5
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.36
• IUPAC Name: 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(OCCCCCCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)ccc43)cc2)n[nH]1
• InChI: InChI=1S/C41H46N8O5/c1-41(2,3)35-23-36(47-46-35)44-40(53)43-27-13-15-28(16-14-27)49-25-42-32-22-29(17-18-33(32)49)54-21-8-6-4-5-7-10-26-11-9-12-30-31(26)24-48(39(30)52)34-19-20-37(50)45-38(34)51/h9,11-18,22-23,25,34H,4-8,10,19-21,24H2,1-3H3,(H,45,50,51)(H3,43,44,46,47,53)
• InChIKey: BGBNFPNLSMWTJV-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 163.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
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 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea?

The IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea (CID 162680618) is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea?

The canonical SMILES for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(OCCCCCCCc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)ccc43)cc2)n[nH]1.

What is the InChIKey of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea?

The InChIKey is BGBNFPNLSMWTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N8O5/c1-41(2,3)35-23-36(47-46-35)44-40(53)43-27-13-15-28(16-14-27)49-25-42-32-22-29(17-18-33(32)49)54-21-8-6-4-5-7-10-26-11-9-12-30-31(26)24-48(39(30)52)34-19-20-37(50)45-38(34)51/h9,11-18,22-23,25,34H,4-8,10,19-21,24H2,1-3H3,(H,45,50,51)(H3,43,44,46,47,53).

What are the key properties of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea?

1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea has a molecular weight of 730.87 g/mol, XLogP of 7.02, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea is sourced from PubChem (CID 162680618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).