3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate

C28H28N4O5 — CID 11706017

About 3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate

3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 11706017) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is 3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: 3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
• PubChem CID: 11706017
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: 3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
• SMILES: COC(C)CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
• InChI: InChI=1S/C28H28N4O5/c1-18(36-2)14-15-37-27(34)31-26-29-23-13-12-20(16-24(23)30-26)28(35)22-11-7-6-10-21(22)25(33)32(28)17-19-8-4-3-5-9-19/h3-13,16,18,35H,14-15,17H2,1-2H3,(H2,29,30,31,34)
• InChIKey: NNXKPBKIXMPUPD-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 116.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?

The IUPAC name of 3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 11706017) is 3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.

What is the SMILES notation for 3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?

The canonical SMILES for 3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is COC(C)CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.

What is the InChIKey of 3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?

The InChIKey is NNXKPBKIXMPUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-18(36-2)14-15-37-27(34)31-26-29-23-13-12-20(16-24(23)30-26)28(35)22-11-7-6-10-21(22)25(33)32(28)17-19-8-4-3-5-9-19/h3-13,16,18,35H,14-15,17H2,1-2H3,(H2,29,30,31,34).

What are the key properties of 3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?

3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 500.56 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11706017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).