butanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine

C22H22N6O4 — CID 139176947

IUPACbutanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCC(=O)O.c1cc(Cn2ccnc2-c2nccn2Cc2ccncc2)ccn1
InChIInChI=1S/C18H16N6.C4H6O4/c1-5-19-6-2-15(1)13-23-11-9-21-17(23)18-22-10-12-24(18)14-16-3-7-20-8-4-16;5-3(6)1-2-4(7)8/h1-12H,13-14H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyIGEMJHYBOKZPPI-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.57
Rot. Bonds8

About butanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine

butanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine (PubChem CID 139176947) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is butanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Namebutanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
PubChem CID139176947
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Namebutanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCC(=O)O.c1cc(Cn2ccnc2-c2nccn2Cc2ccncc2)ccn1
InChIInChI=1S/C18H16N6.C4H6O4/c1-5-19-6-2-15(1)13-23-11-9-21-17(23)18-22-10-12-24(18)14-16-3-7-20-8-4-16;5-3(6)1-2-4(7)8/h1-12H,13-14H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyIGEMJHYBOKZPPI-UHFFFAOYSA-N
XLogP2.57
TPSA136.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze butanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The IUPAC name of butanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine (CID 139176947) is butanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine.
What is the SMILES notation for butanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The canonical SMILES for butanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine is O=C(O)CCC(=O)O.c1cc(Cn2ccnc2-c2nccn2Cc2ccncc2)ccn1.
What is the InChIKey of butanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
The InChIKey is IGEMJHYBOKZPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6.C4H6O4/c1-5-19-6-2-15(1)13-23-11-9-21-17(23)18-22-10-12-24(18)14-16-3-7-20-8-4-16;5-3(6)1-2-4(7)8/h1-12H,13-14H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine?
butanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine has a molecular weight of 434.46 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4-[[2-[1-(pyridin-4-ylmethyl)imidazol-2-yl]imidazol-1-yl]methyl]pyridine is sourced from PubChem (CID 139176947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).