2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide

C43H56N6O4 — CID 54333608

IUPAC2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(NC(=O)C(CCCCCC)Oc2ccc(C)cc2C)cc(-c2nc3cc(C)[nH]n3n2)c1
InChIInChI=1S/C43H56N6O4/c1-8-10-12-14-16-38(52-36-20-18-28(3)22-30(36)5)42(50)44-34-25-33(41-46-40-24-32(7)47-49(40)48-41)26-35(27-34)45-43(51)39(17-15-13-11-9-2)53-37-21-19-29(4)23-31(37)6/h18-27,38-39,47H,8-17H2,1-7H3,(H,44,50)(H,45,51)
InChIKeyGIRVMGGCBSAUDU-UHFFFAOYSA-N
MW720.96 g/mol
LogP9.98
Rot. Bonds19

About 2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide

2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide (PubChem CID 54333608) has the molecular formula C43H56N6O4 and a molecular weight of 720.96 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
PubChem CID54333608
Molecular FormulaC43H56N6O4
Molecular Weight720.96 g/mol
Exact Mass720.44
IUPAC Name2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
SMILESCCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(NC(=O)C(CCCCCC)Oc2ccc(C)cc2C)cc(-c2nc3cc(C)[nH]n3n2)c1
InChIInChI=1S/C43H56N6O4/c1-8-10-12-14-16-38(52-36-20-18-28(3)22-30(36)5)42(50)44-34-25-33(41-46-40-24-32(7)47-49(40)48-41)26-35(27-34)45-43(51)39(17-15-13-11-9-2)53-37-21-19-29(4)23-31(37)6/h18-27,38-39,47H,8-17H2,1-7H3,(H,44,50)(H,45,51)
InChIKeyGIRVMGGCBSAUDU-UHFFFAOYSA-N
XLogP9.98
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 59.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide 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 2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
The IUPAC name of 2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide (CID 54333608) is 2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide is CCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(NC(=O)C(CCCCCC)Oc2ccc(C)cc2C)cc(-c2nc3cc(C)[nH]n3n2)c1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
The InChIKey is GIRVMGGCBSAUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N6O4/c1-8-10-12-14-16-38(52-36-20-18-28(3)22-30(36)5)42(50)44-34-25-33(41-46-40-24-32(7)47-49(40)48-41)26-35(27-34)45-43(51)39(17-15-13-11-9-2)53-37-21-19-29(4)23-31(37)6/h18-27,38-39,47H,8-17H2,1-7H3,(H,44,50)(H,45,51).
What are the key properties of 2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide has a molecular weight of 720.96 g/mol, XLogP of 9.98, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-N-[3-[2-(2,4-dimethylphenoxy)octanoylamino]-5-(6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide is sourced from PubChem (CID 54333608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).