N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide

C48H66N6O6 — CID 20707476

IUPACN-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide
SMILESCCCCCCCCC(Oc1ccc(OC)cc1)C(=O)Nc1cc(NC(=O)C(CCCCCCCC)Oc2ccc(OC)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C48H66N6O6/c1-8-10-12-14-16-18-20-41(59-39-26-22-37(57-6)23-27-39)46(55)49-35-30-34(45-51-44-33-43(48(3,4)5)52-54(44)53-45)31-36(32-35)50-47(56)42(21-19-17-15-13-11-9-2)60-40-28-24-38(58-7)25-29-40/h22-33,41-42,52H,8-21H2,1-7H3,(H,49,55)(H,50,56)
InChIKeyNZOQIYQKYFLGRV-UHFFFAOYSA-N
MW823.09 g/mol
LogP11.31
Rot. Bonds25

About N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide

N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide (PubChem CID 20707476) has the molecular formula C48H66N6O6 and a molecular weight of 823.09 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide
PubChem CID20707476
Molecular FormulaC48H66N6O6
Molecular Weight823.09 g/mol
Exact Mass822.50
IUPAC NameN-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide
SMILESCCCCCCCCC(Oc1ccc(OC)cc1)C(=O)Nc1cc(NC(=O)C(CCCCCCCC)Oc2ccc(OC)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C48H66N6O6/c1-8-10-12-14-16-18-20-41(59-39-26-22-37(57-6)23-27-39)46(55)49-35-30-34(45-51-44-33-43(48(3,4)5)52-54(44)53-45)31-36(32-35)50-47(56)42(21-19-17-15-13-11-9-2)60-40-28-24-38(58-7)25-29-40/h22-33,41-42,52H,8-21H2,1-7H3,(H,49,55)(H,50,56)
InChIKeyNZOQIYQKYFLGRV-UHFFFAOYSA-N
XLogP11.31
TPSA141.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.09
LogP ≤ 511.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide 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 N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide?
The IUPAC name of N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide (CID 20707476) is N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide.
What is the SMILES notation for N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide?
The canonical SMILES for N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide is CCCCCCCCC(Oc1ccc(OC)cc1)C(=O)Nc1cc(NC(=O)C(CCCCCCCC)Oc2ccc(OC)cc2)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.
What is the InChIKey of N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide?
The InChIKey is NZOQIYQKYFLGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N6O6/c1-8-10-12-14-16-18-20-41(59-39-26-22-37(57-6)23-27-39)46(55)49-35-30-34(45-51-44-33-43(48(3,4)5)52-54(44)53-45)31-36(32-35)50-47(56)42(21-19-17-15-13-11-9-2)60-40-28-24-38(58-7)25-29-40/h22-33,41-42,52H,8-21H2,1-7H3,(H,49,55)(H,50,56).
What are the key properties of N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide?
N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide has a molecular weight of 823.09 g/mol, XLogP of 11.31, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methoxyphenoxy)decanamide is sourced from PubChem (CID 20707476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).