[6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

C24H20N4O5 — CID 67044867

IUPAC[6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCOc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C)C(=O)O)[nH]c3c2)cc1
InChIInChI=1S/C24H20N4O5/c1-27(23(30)31)22-25-19-12-7-14(13-20(19)26-22)24(32)18-6-4-3-5-17(18)21(29)28(24)15-8-10-16(33-2)11-9-15/h3-13,32H,1-2H3,(H,25,26)(H,30,31)
InChIKeyDHWNPYQUJFBCOE-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.54
Rot. Bonds4

About [6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

[6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (PubChem CID 67044867) has the molecular formula C24H20N4O5 and a molecular weight of 444.45 g/mol. Its IUPAC name is [6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
PubChem CID67044867
Molecular FormulaC24H20N4O5
Molecular Weight444.45 g/mol
Exact Mass444.14
IUPAC Name[6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCOc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C)C(=O)O)[nH]c3c2)cc1
InChIInChI=1S/C24H20N4O5/c1-27(23(30)31)22-25-19-12-7-14(13-20(19)26-22)24(32)18-6-4-3-5-17(18)21(29)28(24)15-8-10-16(33-2)11-9-15/h3-13,32H,1-2H3,(H,25,26)(H,30,31)
InChIKeyDHWNPYQUJFBCOE-UHFFFAOYSA-N
XLogP3.54
TPSA118.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The IUPAC name of [6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (CID 67044867) is [6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is COc1ccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(N(C)C(=O)O)[nH]c3c2)cc1.
What is the InChIKey of [6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The InChIKey is DHWNPYQUJFBCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5/c1-27(23(30)31)22-25-19-12-7-14(13-20(19)26-22)24(32)18-6-4-3-5-17(18)21(29)28(24)15-8-10-16(33-2)11-9-15/h3-13,32H,1-2H3,(H,25,26)(H,30,31).
What are the key properties of [6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
[6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid has a molecular weight of 444.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67044867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).