[4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid

C14H14BN3O4 — CID 169006245

IUPAC[4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
SMILESCOc1ccc2c(ncn2Cc2ccc(OB(O)O)cc2)n1
InChIInChI=1S/C14H14BN3O4/c1-21-13-7-6-12-14(17-13)16-9-18(12)8-10-2-4-11(5-3-10)22-15(19)20/h2-7,9,19-20H,8H2,1H3
InChIKeyPXXDNCHDPOBCNM-UHFFFAOYSA-N
MW299.10 g/mol
LogP0.84
Rot. Bonds5

About [4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid

[4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid (PubChem CID 169006245) has the molecular formula C14H14BN3O4 and a molecular weight of 299.10 g/mol. Its IUPAC name is [4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
PubChem CID169006245
Molecular FormulaC14H14BN3O4
Molecular Weight299.10 g/mol
Exact Mass299.11
IUPAC Name[4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
SMILESCOc1ccc2c(ncn2Cc2ccc(OB(O)O)cc2)n1
InChIInChI=1S/C14H14BN3O4/c1-21-13-7-6-12-14(17-13)16-9-18(12)8-10-2-4-11(5-3-10)22-15(19)20/h2-7,9,19-20H,8H2,1H3
InChIKeyPXXDNCHDPOBCNM-UHFFFAOYSA-N
XLogP0.84
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.10
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006263
[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006239
[4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid
CID 169006286
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid
CID 169006312
[4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid
CID 166027355
[4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid
CID 169006248
1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-4-amine
CID 141220719
[4-[(4-methoxypyrazolo[4,5-c]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006320
1-benzyl-5-methoxybenzimidazole
CID 10900689
[4-(methoxymethoxy)phenoxy]boronic acid
CID 54191014
[4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006289
5-hydroxy-3-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 156516413

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid (CID 169006245) is [4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid is COc1ccc2c(ncn2Cc2ccc(OB(O)O)cc2)n1.
What is the InChIKey of [4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
The InChIKey is PXXDNCHDPOBCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BN3O4/c1-21-13-7-6-12-14(17-13)16-9-18(12)8-10-2-4-11(5-3-10)22-15(19)20/h2-7,9,19-20H,8H2,1H3.
What are the key properties of [4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
[4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid has a molecular weight of 299.10 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid is sourced from PubChem (CID 169006245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).