4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile

C22H24N6O — CID 18334731

IUPAC4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
SMILESCC(C)(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2cnccc21
InChIInChI=1S/C22H24N6O/c1-22(2,3)28-18-10-12-24-14-19(18)27(21(28)29)15-20-25-16-8-4-5-9-17(16)26(20)13-7-6-11-23/h4-5,8-10,12,14H,6-7,13,15H2,1-3H3
InChIKeyJBFMVOOXTURQJL-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.65
Rot. Bonds5

About 4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile

4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile (PubChem CID 18334731) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
PubChem CID18334731
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
SMILESCC(C)(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2cnccc21
InChIInChI=1S/C22H24N6O/c1-22(2,3)28-18-10-12-24-14-19(18)27(21(28)29)15-20-25-16-8-4-5-9-17(16)26(20)13-7-6-11-23/h4-5,8-10,12,14H,6-7,13,15H2,1-3H3
InChIKeyJBFMVOOXTURQJL-UHFFFAOYSA-N
XLogP3.65
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile (CID 18334731) is 4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile is CC(C)(C)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2cnccc21.
What is the InChIKey of 4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
The InChIKey is JBFMVOOXTURQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-22(2,3)28-18-10-12-24-14-19(18)27(21(28)29)15-20-25-16-8-4-5-9-17(16)26(20)13-7-6-11-23/h4-5,8-10,12,14H,6-7,13,15H2,1-3H3.
What are the key properties of 4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile has a molecular weight of 388.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-tert-butyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 18334731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).