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

C26H20N6O3 — CID 149204421

IUPAC3-isocyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILES[C-]#[N+]c1cc(C(=O)O)cc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)c1
InChIInChI=1S/C26H20N6O3/c1-15(2)32-14-28-30-24(32)22-5-4-6-23(29-22)31-13-17-8-7-16(12-21(17)25(31)33)18-9-19(26(34)35)11-20(10-18)27-3/h4-12,14-15H,13H2,1-2H3,(H,34,35)
InChIKeyXFHZNZVLTSNJEK-UHFFFAOYSA-N
MW464.49 g/mol
LogP5.00
Rot. Bonds5

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

3-isocyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (PubChem CID 149204421) has the molecular formula C26H20N6O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 3-isocyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-isocyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
PubChem CID149204421
Molecular FormulaC26H20N6O3
Molecular Weight464.49 g/mol
Exact Mass464.16
IUPAC Name3-isocyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILES[C-]#[N+]c1cc(C(=O)O)cc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)c1
InChIInChI=1S/C26H20N6O3/c1-15(2)32-14-28-30-24(32)22-5-4-6-23(29-22)31-13-17-8-7-16(12-21(17)25(31)33)18-9-19(26(34)35)11-20(10-18)27-3/h4-12,14-15H,13H2,1-2H3,(H,34,35)
InChIKeyXFHZNZVLTSNJEK-UHFFFAOYSA-N
XLogP5.00
TPSA105.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-isocyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic 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 3-isocyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
The IUPAC name of 3-isocyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (CID 149204421) is 3-isocyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid.
What is the SMILES notation for 3-isocyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
The canonical SMILES for 3-isocyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid is [C-]#[N+]c1cc(C(=O)O)cc(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C(C)C)n2)C3)c1.
What is the InChIKey of 3-isocyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
The InChIKey is XFHZNZVLTSNJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O3/c1-15(2)32-14-28-30-24(32)22-5-4-6-23(29-22)31-13-17-8-7-16(12-21(17)25(31)33)18-9-19(26(34)35)11-20(10-18)27-3/h4-12,14-15H,13H2,1-2H3,(H,34,35).
What are the key properties of 3-isocyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
3-isocyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid has a molecular weight of 464.49 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid is sourced from PubChem (CID 149204421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).