tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate

C30H41FN4O6S — CID 134195324

About tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate

tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate (PubChem CID 134195324) has the molecular formula C30H41FN4O6S and a molecular weight of 604.75 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate
• PubChem CID: 134195324
• Molecular Formula: C30H41FN4O6S
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.27
• IUPAC Name: tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate
• SMILES: CC(C)(C)OC(=O)NS(=O)(=O)NCCCOC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
• InChI: InChI=1S/C30H41FN4O6S/c1-29(2,3)41-28(37)34-42(38,39)33-8-5-9-40-27-19-10-18-11-20(27)15-30(13-18,14-19)25(36)12-23-26-21(6-4-7-22(26)31)24-16-32-17-35(23)24/h4,6-7,16-20,23,25,27,33,36H,5,8-15H2,1-3H3,(H,34,37)
• InChIKey: QHOCOLKUGKYKAI-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 131.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate (CID 134195324) is tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate is CC(C)(C)OC(=O)NS(=O)(=O)NCCCOC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.

What is the InChIKey of tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate?

The InChIKey is QHOCOLKUGKYKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN4O6S/c1-29(2,3)41-28(37)34-42(38,39)33-8-5-9-40-27-19-10-18-11-20(27)15-30(13-18,14-19)25(36)12-23-26-21(6-4-7-22(26)31)24-16-32-17-35(23)24/h4,6-7,16-20,23,25,27,33,36H,5,8-15H2,1-3H3,(H,34,37).

What are the key properties of tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate?

tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate has a molecular weight of 604.75 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-adamantyl]oxy]propylsulfamoyl]carbamate is sourced from PubChem (CID 134195324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).