4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid

C25H25N3O3 — CID 15228993

IUPAC4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid
SMILESCCCCc1nc2ccn(Cc3ccccc3)c(=O)c2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H25N3O3/c1-2-3-9-22-26-21-14-15-27(16-18-7-5-4-6-8-18)24(29)23(21)28(22)17-19-10-12-20(13-11-19)25(30)31/h4-8,10-15H,2-3,9,16-17H2,1H3,(H,30,31)
InChIKeyXPSGLSYDFXOCIT-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.34
Rot. Bonds8

About 4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid

4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid (PubChem CID 15228993) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid
PubChem CID15228993
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid
SMILESCCCCc1nc2ccn(Cc3ccccc3)c(=O)c2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H25N3O3/c1-2-3-9-22-26-21-14-15-27(16-18-7-5-4-6-8-18)24(29)23(21)28(22)17-19-10-12-20(13-11-19)25(30)31/h4-8,10-15H,2-3,9,16-17H2,1H3,(H,30,31)
InChIKeyXPSGLSYDFXOCIT-UHFFFAOYSA-N
XLogP4.34
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid (CID 15228993) is 4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid is CCCCc1nc2ccn(Cc3ccccc3)c(=O)c2n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid?
The InChIKey is XPSGLSYDFXOCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-2-3-9-22-26-21-14-15-27(16-18-7-5-4-6-8-18)24(29)23(21)28(22)17-19-10-12-20(13-11-19)25(30)31/h4-8,10-15H,2-3,9,16-17H2,1H3,(H,30,31).
What are the key properties of 4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid?
4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid has a molecular weight of 415.49 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-2-butyl-4-oxoimidazo[4,5-c]pyridin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 15228993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).