2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide

C56H78N6O8 — CID 18731197

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc2c(c1)OCO2)C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc3c(c2)OCO3)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C56H78N6O8/c1-6-8-10-12-14-16-18-20-22-24-26-47(69-43-28-30-45-49(35-43)67-38-65-45)54(63)57-41-32-40(53-59-52-37-51(56(3,4)5)60-62(52)61-53)33-42(34-41)58-55(64)48(27-25-23-21-19-17-15-13-11-9-7-2)70-44-29-31-46-50(36-44)68-39-66-46/h28-37,47-48,60H,6-27,38-39H2,1-5H3,(H,57,63)(H,58,64)
InChIKeyMAZRZGLMOWMSAQ-UHFFFAOYSA-N
MW963.27 g/mol
LogP13.87
Rot. Bonds31

About 2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide

2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide (PubChem CID 18731197) has the molecular formula C56H78N6O8 and a molecular weight of 963.27 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide
PubChem CID18731197
Molecular FormulaC56H78N6O8
Molecular Weight963.27 g/mol
Exact Mass962.59
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide
SMILESCCCCCCCCCCCCC(Oc1ccc2c(c1)OCO2)C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc3c(c2)OCO3)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C56H78N6O8/c1-6-8-10-12-14-16-18-20-22-24-26-47(69-43-28-30-45-49(35-43)67-38-65-45)54(63)57-41-32-40(53-59-52-37-51(56(3,4)5)60-62(52)61-53)33-42(34-41)58-55(64)48(27-25-23-21-19-17-15-13-11-9-7-2)70-44-29-31-46-50(36-44)68-39-66-46/h28-37,47-48,60H,6-27,38-39H2,1-5H3,(H,57,63)(H,58,64)
InChIKeyMAZRZGLMOWMSAQ-UHFFFAOYSA-N
XLogP13.87
TPSA159.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.27
LogP ≤ 513.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-tert-butyl-4-[1-[3-[2-(3-tert-butyl-4-methylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate
CID 18731219
N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(4-methoxyphenoxy)decanoylamino]phenyl]-2-(4-methylphenoxy)decanamide
CID 18731306
2-(3-tert-butyl-4-hydroxyphenoxy)-N-[3-[2-(3-tert-butyl-4-hydroxyphenoxy)octanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
CID 20707474
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
2-[3,5-bis[(2,4-dioctoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole
CID 20707493
[4-[1-[3-[2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-1-oxotetradecan-2-yl]oxy-2-tert-butylphenyl] acetate
CID 20707504
2-(benzo[d][1,3]dioxol-5-yloxy)-N-(3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl)acetamide
CID 25795391
2-(benzo[d][1,3]dioxol-5-yloxy)-N-(3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl)propanamide
CID 43971598
N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide
CID 53679847
N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-[2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]octanoylamino]phenyl]-2-(2,4-dimethylphenoxy)octanamide
CID 54259222
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide (CID 18731197) is 2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide is CCCCCCCCCCCCC(Oc1ccc2c(c1)OCO2)C(=O)Nc1cc(NC(=O)C(CCCCCCCCCCCC)Oc2ccc3c(c2)OCO3)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide?
The InChIKey is MAZRZGLMOWMSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78N6O8/c1-6-8-10-12-14-16-18-20-22-24-26-47(69-43-28-30-45-49(35-43)67-38-65-45)54(63)57-41-32-40(53-59-52-37-51(56(3,4)5)60-62(52)61-53)33-42(34-41)58-55(64)48(27-25-23-21-19-17-15-13-11-9-7-2)70-44-29-31-46-50(36-44)68-39-66-46/h28-37,47-48,60H,6-27,38-39H2,1-5H3,(H,57,63)(H,58,64).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide?
2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide has a molecular weight of 963.27 g/mol, XLogP of 13.87, 31 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[3-[2-(1,3-benzodioxol-5-yloxy)tetradecanoylamino]-5-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]tetradecanamide is sourced from PubChem (CID 18731197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).