2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile

C21H21N5O — CID 123983604

IUPAC2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile
SMILES[C-]#[N+]Cc1ccc(C#N)c(-c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)c1
InChIInChI=1S/C21H21N5O/c1-21(2,3)13-26-18-9-8-17(24-19(18)25(5)20(26)27)16-10-14(12-23-4)6-7-15(16)11-22/h6-10H,12-13H2,1-3,5H3
InChIKeyVOZNQQKCAIKSEB-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.74
Rot. Bonds3

About 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile

2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile (PubChem CID 123983604) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile
PubChem CID123983604
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile
SMILES[C-]#[N+]Cc1ccc(C#N)c(-c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)c1
InChIInChI=1S/C21H21N5O/c1-21(2,3)13-26-18-9-8-17(24-19(18)25(5)20(26)27)16-10-14(12-23-4)6-7-15(16)11-22/h6-10H,12-13H2,1-3,5H3
InChIKeyVOZNQQKCAIKSEB-UHFFFAOYSA-N
XLogP3.74
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile?
The IUPAC name of 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile (CID 123983604) is 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile.
What is the SMILES notation for 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile?
The canonical SMILES for 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile is [C-]#[N+]Cc1ccc(C#N)c(-c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)c1.
What is the InChIKey of 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile?
The InChIKey is VOZNQQKCAIKSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-21(2,3)13-26-18-9-8-17(24-19(18)25(5)20(26)27)16-10-14(12-23-4)6-7-15(16)11-22/h6-10H,12-13H2,1-3,5H3.
What are the key properties of 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile?
2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile has a molecular weight of 359.43 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-(isocyanomethyl)benzonitrile is sourced from PubChem (CID 123983604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).