2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile

C26H24N4O3 — CID 154675067

IUPAC2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile
SMILESCc1cc(-c2ccc3[nH]c(C4CCOCC4)nc3c2Oc2ccccc2C#N)cn(C)c1=O
InChIInChI=1S/C26H24N4O3/c1-16-13-19(15-30(2)26(16)31)20-7-8-21-23(29-25(28-21)17-9-11-32-12-10-17)24(20)33-22-6-4-3-5-18(22)14-27/h3-8,13,15,17H,9-12H2,1-2H3,(H,28,29)
InChIKeyQQQHWRJBUZYBBO-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.80
Rot. Bonds4

About 2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile

2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile (PubChem CID 154675067) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile
PubChem CID154675067
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile
SMILESCc1cc(-c2ccc3[nH]c(C4CCOCC4)nc3c2Oc2ccccc2C#N)cn(C)c1=O
InChIInChI=1S/C26H24N4O3/c1-16-13-19(15-30(2)26(16)31)20-7-8-21-23(29-25(28-21)17-9-11-32-12-10-17)24(20)33-22-6-4-3-5-18(22)14-27/h3-8,13,15,17H,9-12H2,1-2H3,(H,28,29)
InChIKeyQQQHWRJBUZYBBO-UHFFFAOYSA-N
XLogP4.80
TPSA92.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile?
The IUPAC name of 2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile (CID 154675067) is 2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile.
What is the SMILES notation for 2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile?
The canonical SMILES for 2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile is Cc1cc(-c2ccc3[nH]c(C4CCOCC4)nc3c2Oc2ccccc2C#N)cn(C)c1=O.
What is the InChIKey of 2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile?
The InChIKey is QQQHWRJBUZYBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-16-13-19(15-30(2)26(16)31)20-7-8-21-23(29-25(28-21)17-9-11-32-12-10-17)24(20)33-22-6-4-3-5-18(22)14-27/h3-8,13,15,17H,9-12H2,1-2H3,(H,28,29).
What are the key properties of 2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile?
2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile has a molecular weight of 440.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(oxan-4-yl)-1H-benzimidazol-4-yl]oxy]benzonitrile is sourced from PubChem (CID 154675067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).