tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

C37H43N3O4 — CID 67691849

About tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate

tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67691849) has the molecular formula C37H43N3O4 and a molecular weight of 593.77 g/mol. Its IUPAC name is tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
• PubChem CID: 67691849
• Molecular Formula: C37H43N3O4
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.33
• IUPAC Name: tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
• SMILES: CCCCc1nc2cc(N3CC4CCCCC4C3=O)ccc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C37H43N3O4/c1-5-6-15-34-38-31-22-28(39-24-27-11-7-8-13-30(27)35(39)41)20-21-32(31)40(34)23-25-16-18-26(19-17-25)29-12-9-10-14-33(29)43-36(42)44-37(2,3)4/h9-10,12,14,16-22,27,30H,5-8,11,13,15,23-24H2,1-4H3
• InChIKey: HJKIKMVETVMHLA-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The IUPAC name of tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate (CID 67691849) is tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate.

What is the SMILES notation for tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The canonical SMILES for tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is CCCCc1nc2cc(N3CC4CCCCC4C3=O)ccc2n1Cc1ccc(-c2ccccc2OC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

The InChIKey is HJKIKMVETVMHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O4/c1-5-6-15-34-38-31-22-28(39-24-27-11-7-8-13-30(27)35(39)41)20-21-32(31)40(34)23-25-16-18-26(19-17-25)29-12-9-10-14-33(29)43-36(42)44-37(2,3)4/h9-10,12,14,16-22,27,30H,5-8,11,13,15,23-24H2,1-4H3.

What are the key properties of tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate?

tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 593.77 g/mol, XLogP of 8.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[4-[[2-butyl-5-(3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67691849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).