[4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid

C15H17BN4O3 — CID 174358497

IUPAC[4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid
SMILESCC1C=C(Cn2cnc3cnc(C(N)=O)cc32)C=CC1B(O)O
InChIInChI=1S/C15H17BN4O3/c1-9-4-10(2-3-11(9)16(22)23)7-20-8-19-13-6-18-12(15(17)21)5-14(13)20/h2-6,8-9,11,22-23H,7H2,1H3,(H2,17,21)
InChIKeyYOGPEMOEWNRKNE-UHFFFAOYSA-N
MW312.14 g/mol
LogP0.51
Rot. Bonds4

About [4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid

[4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid (PubChem CID 174358497) has the molecular formula C15H17BN4O3 and a molecular weight of 312.14 g/mol. Its IUPAC name is [4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid
PubChem CID174358497
Molecular FormulaC15H17BN4O3
Molecular Weight312.14 g/mol
Exact Mass312.14
IUPAC Name[4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid
SMILESCC1C=C(Cn2cnc3cnc(C(N)=O)cc32)C=CC1B(O)O
InChIInChI=1S/C15H17BN4O3/c1-9-4-10(2-3-11(9)16(22)23)7-20-8-19-13-6-18-12(15(17)21)5-14(13)20/h2-6,8-9,11,22-23H,7H2,1H3,(H2,17,21)
InChIKeyYOGPEMOEWNRKNE-UHFFFAOYSA-N
XLogP0.51
TPSA114.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid?
The IUPAC name of [4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid (CID 174358497) is [4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid.
What is the SMILES notation for [4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid?
The canonical SMILES for [4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid is CC1C=C(Cn2cnc3cnc(C(N)=O)cc32)C=CC1B(O)O.
What is the InChIKey of [4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid?
The InChIKey is YOGPEMOEWNRKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BN4O3/c1-9-4-10(2-3-11(9)16(22)23)7-20-8-19-13-6-18-12(15(17)21)5-14(13)20/h2-6,8-9,11,22-23H,7H2,1H3,(H2,17,21).
What are the key properties of [4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid?
[4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid has a molecular weight of 312.14 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid is sourced from PubChem (CID 174358497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).