[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid

C18H18BN5O3 — CID 148580494

IUPAC[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(B(O)O)cc3C2=O)n1
InChIInChI=1S/C18H18BN5O3/c1-11(2)24-10-20-22-17(24)15-4-3-5-16(21-15)23-9-12-6-7-13(19(26)27)8-14(12)18(23)25/h3-8,10-11,26-27H,9H2,1-2H3
InChIKeyMYQLXJBLDZCPOQ-UHFFFAOYSA-N
MW363.19 g/mol
LogP0.76
Rot. Bonds4

About [3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid

[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid (PubChem CID 148580494) has the molecular formula C18H18BN5O3 and a molecular weight of 363.19 g/mol. Its IUPAC name is [3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid.

Molecular Properties

Compound Name[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid
PubChem CID148580494
Molecular FormulaC18H18BN5O3
Molecular Weight363.19 g/mol
Exact Mass363.15
IUPAC Name[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(B(O)O)cc3C2=O)n1
InChIInChI=1S/C18H18BN5O3/c1-11(2)24-10-20-22-17(24)15-4-3-5-16(21-15)23-9-12-6-7-13(19(26)27)8-14(12)18(23)25/h3-8,10-11,26-27H,9H2,1-2H3
InChIKeyMYQLXJBLDZCPOQ-UHFFFAOYSA-N
XLogP0.76
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid?
The IUPAC name of [3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid (CID 148580494) is [3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid.
What is the SMILES notation for [3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid?
The canonical SMILES for [3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid is CC(C)n1cnnc1-c1cccc(N2Cc3ccc(B(O)O)cc3C2=O)n1.
What is the InChIKey of [3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid?
The InChIKey is MYQLXJBLDZCPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BN5O3/c1-11(2)24-10-20-22-17(24)15-4-3-5-16(21-15)23-9-12-6-7-13(19(26)27)8-14(12)18(23)25/h3-8,10-11,26-27H,9H2,1-2H3.
What are the key properties of [3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid?
[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid has a molecular weight of 363.19 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]boronic acid is sourced from PubChem (CID 148580494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).