methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid

C25H27BN4O2 — CID 140732468

IUPACmethyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1
InChIInChI=1S/C25H27BN4O2/c1-26(31)30-15-13-19(14-16-30)22-11-12-23-25(27-22)29-24(28-23)20-7-9-21(10-8-20)32-17-18-5-3-2-4-6-18/h2-12,19,31H,13-17H2,1H3,(H,27,28,29)
InChIKeyQWAOAWWPSYORHN-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.49
Rot. Bonds6

About methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid

methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid (PubChem CID 140732468) has the molecular formula C25H27BN4O2 and a molecular weight of 426.33 g/mol. Its IUPAC name is methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid
PubChem CID140732468
Molecular FormulaC25H27BN4O2
Molecular Weight426.33 g/mol
Exact Mass426.22
IUPAC Namemethyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1
InChIInChI=1S/C25H27BN4O2/c1-26(31)30-15-13-19(14-16-30)22-11-12-23-25(27-22)29-24(28-23)20-7-9-21(10-8-20)32-17-18-5-3-2-4-6-18/h2-12,19,31H,13-17H2,1H3,(H,27,28,29)
InChIKeyQWAOAWWPSYORHN-UHFFFAOYSA-N
XLogP4.49
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid 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 methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid?
The IUPAC name of methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid (CID 140732468) is methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid.
What is the SMILES notation for methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid?
The canonical SMILES for methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid is CB(O)N1CCC(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)CC1.
What is the InChIKey of methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid?
The InChIKey is QWAOAWWPSYORHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BN4O2/c1-26(31)30-15-13-19(14-16-30)22-11-12-23-25(27-22)29-24(28-23)20-7-9-21(10-8-20)32-17-18-5-3-2-4-6-18/h2-12,19,31H,13-17H2,1H3,(H,27,28,29).
What are the key properties of methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid?
methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid has a molecular weight of 426.33 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-1-yl]borinic acid is sourced from PubChem (CID 140732468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).