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

C21H20N6O — CID 18334715

IUPAC4-[2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21
InChIInChI=1S/C21H20N6O/c22-10-3-4-12-25-17-6-2-1-5-16(17)24-20(25)14-26-19-13-23-11-9-18(19)27(21(26)28)15-7-8-15/h1-2,5-6,9,11,13,15H,3-4,7-8,12,14H2
InChIKeyNZRPQYGGRRBSKG-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.23
Rot. Bonds6

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

4-[2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile (PubChem CID 18334715) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
PubChem CID18334715
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name4-[2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21
InChIInChI=1S/C21H20N6O/c22-10-3-4-12-25-17-6-2-1-5-16(17)24-20(25)14-26-19-13-23-11-9-18(19)27(21(26)28)15-7-8-15/h1-2,5-6,9,11,13,15H,3-4,7-8,12,14H2
InChIKeyNZRPQYGGRRBSKG-UHFFFAOYSA-N
XLogP3.23
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.23
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-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile (CID 18334715) is 4-[2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile is N#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2ccccc21.
What is the InChIKey of 4-[2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
The InChIKey is NZRPQYGGRRBSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c22-10-3-4-12-25-17-6-2-1-5-16(17)24-20(25)14-26-19-13-23-11-9-18(19)27(21(26)28)15-7-8-15/h1-2,5-6,9,11,13,15H,3-4,7-8,12,14H2.
What are the key properties of 4-[2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile?
4-[2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile has a molecular weight of 372.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 18334715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).