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

C14H13BN4O4 — CID 169006239

IUPAC[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
SMILESNC(=O)c1ccc2c(ncn2Cc2ccc(OB(O)O)cc2)n1
InChIInChI=1S/C14H13BN4O4/c16-13(20)11-5-6-12-14(18-11)17-8-19(12)7-9-1-3-10(4-2-9)23-15(21)22/h1-6,8,21-22H,7H2,(H2,16,20)
InChIKeyNAUBOCUMFATJEI-UHFFFAOYSA-N
MW312.09 g/mol
LogP-0.07
Rot. Bonds5

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

[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid (PubChem CID 169006239) has the molecular formula C14H13BN4O4 and a molecular weight of 312.09 g/mol. Its IUPAC name is [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
PubChem CID169006239
Molecular FormulaC14H13BN4O4
Molecular Weight312.09 g/mol
Exact Mass312.10
IUPAC Name[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
SMILESNC(=O)c1ccc2c(ncn2Cc2ccc(OB(O)O)cc2)n1
InChIInChI=1S/C14H13BN4O4/c16-13(20)11-5-6-12-14(18-11)17-8-19(12)7-9-1-3-10(4-2-9)23-15(21)22/h1-6,8,21-22H,7H2,(H2,16,20)
InChIKeyNAUBOCUMFATJEI-UHFFFAOYSA-N
XLogP-0.07
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenyl]phosphonic acid
CID 155195394
[4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006245
[4-[(5-cyanoimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006263
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenoxy]boronic acid
CID 169006312
[4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid
CID 169006248
[4-(benzimidazol-1-ylmethyl)phenoxy]-phenylborinic acid
CID 166027355
[4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid
CID 169006286
1-[(4-methoxyphenyl)methyl]imidazole-4,5-dicarboxamide
CID 122517680
[4-[(4-amino-5-carbamoylbenzimidazol-1-yl)methyl]phenyl]-methylborinic acid
CID 174357988
[4-[(5-carbamoyl-2-methylpyrrolo[3,2-b]pyridin-1-yl)methyl]phenyl]boronic acid
CID 155710875
[4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006289
CID 167615118
CID 167615118

Frequently Asked Questions

What is the IUPAC name of [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid (CID 169006239) is [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid is NC(=O)c1ccc2c(ncn2Cc2ccc(OB(O)O)cc2)n1.
What is the InChIKey of [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
The InChIKey is NAUBOCUMFATJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN4O4/c16-13(20)11-5-6-12-14(18-11)17-8-19(12)7-9-1-3-10(4-2-9)23-15(21)22/h1-6,8,21-22H,7H2,(H2,16,20).
What are the key properties of [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid?
[4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid has a molecular weight of 312.09 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-carbamoylimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid is sourced from PubChem (CID 169006239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).