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

C28H28N4O5 — CID 11706017

IUPAC3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCOC(C)CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=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)
InChIKeyNNXKPBKIXMPUPD-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.39
Rot. Bonds8

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 Name3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID11706017
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name3-methoxybutyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCOC(C)CCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=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)
InChIKeyNNXKPBKIXMPUPD-UHFFFAOYSA-N
XLogP4.39
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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).