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

C26H26N6O — CID 137435793

IUPAC2-benzyl-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(Cc2ccccc2)C3)n1
InChIInChI=1S/C26H26N6O/c1-18(2)32-17-27-30-25(32)23-9-6-10-24(28-23)29-26(33)20-11-12-21-15-31(16-22(21)13-20)14-19-7-4-3-5-8-19/h3-13,17-18H,14-16H2,1-2H3,(H,28,29,33)
InChIKeySCSZJDLBJYEZLD-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.69
Rot. Bonds6

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

2-benzyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 137435793) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-benzyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide
PubChem CID137435793
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name2-benzyl-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(Cc2ccccc2)C3)n1
InChIInChI=1S/C26H26N6O/c1-18(2)32-17-27-30-25(32)23-9-6-10-24(28-23)29-26(33)20-11-12-21-15-31(16-22(21)13-20)14-19-7-4-3-5-8-19/h3-13,17-18H,14-16H2,1-2H3,(H,28,29,33)
InChIKeySCSZJDLBJYEZLD-UHFFFAOYSA-N
XLogP4.69
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of 2-benzyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide (CID 137435793) is 2-benzyl-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-benzyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for 2-benzyl-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(Cc2ccccc2)C3)n1.
What is the InChIKey of 2-benzyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is SCSZJDLBJYEZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-18(2)32-17-27-30-25(32)23-9-6-10-24(28-23)29-26(33)20-11-12-21-15-31(16-22(21)13-20)14-19-7-4-3-5-8-19/h3-13,17-18H,14-16H2,1-2H3,(H,28,29,33).
What are the key properties of 2-benzyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide?
2-benzyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 438.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 137435793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).