2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide

C26H24N6O2 — CID 137435644

IUPAC2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CN(C(=O)c2ccccc2)C3)n1
InChIInChI=1S/C26H24N6O2/c1-17(2)32-16-27-30-24(32)22-9-6-10-23(28-22)29-25(33)19-11-12-20-14-31(15-21(20)13-19)26(34)18-7-4-3-5-8-18/h3-13,16-17H,14-15H2,1-2H3,(H,28,29,33)
InChIKeyUEOXFVHWXMJALK-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.33
Rot. Bonds5

About 2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide

2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 137435644) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide
PubChem CID137435644
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CN(C(=O)c2ccccc2)C3)n1
InChIInChI=1S/C26H24N6O2/c1-17(2)32-16-27-30-24(32)22-9-6-10-23(28-22)29-25(33)19-11-12-20-14-31(15-21(20)13-19)26(34)18-7-4-3-5-8-18/h3-13,16-17H,14-15H2,1-2H3,(H,28,29,33)
InChIKeyUEOXFVHWXMJALK-UHFFFAOYSA-N
XLogP4.33
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of 2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide (CID 137435644) is 2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for 2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for 2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CN(C(=O)c2ccccc2)C3)n1.
What is the InChIKey of 2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is UEOXFVHWXMJALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-17(2)32-16-27-30-24(32)22-9-6-10-23(28-22)29-25(33)19-11-12-20-14-31(15-21(20)13-19)26(34)18-7-4-3-5-8-18/h3-13,16-17H,14-15H2,1-2H3,(H,28,29,33).
What are the key properties of 2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide?
2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 137435644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).