[2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate

C40H57N5O4 — CID 20559175

IUPAC[2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate
SMILESCCCCCCCCCCCCC(Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)Nc1ccc(CCCc2nnc3cc(C)[nH]n23)cc1
InChIInChI=1S/C40H57N5O4/c1-7-8-9-10-11-12-13-14-15-16-19-36(49-33-25-26-35(48-30(3)46)34(28-33)40(4,5)6)39(47)41-32-23-21-31(22-24-32)18-17-20-37-42-43-38-27-29(2)44-45(37)38/h21-28,36,44H,7-20H2,1-6H3,(H,41,47)
InChIKeyBCAYNIANGXQDFM-UHFFFAOYSA-N
MW671.93 g/mol
LogP9.46
Rot. Bonds20

About [2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate

[2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate (PubChem CID 20559175) has the molecular formula C40H57N5O4 and a molecular weight of 671.93 g/mol. Its IUPAC name is [2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate.

Molecular Properties

Compound Name[2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate
PubChem CID20559175
Molecular FormulaC40H57N5O4
Molecular Weight671.93 g/mol
Exact Mass671.44
IUPAC Name[2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate
SMILESCCCCCCCCCCCCC(Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)Nc1ccc(CCCc2nnc3cc(C)[nH]n23)cc1
InChIInChI=1S/C40H57N5O4/c1-7-8-9-10-11-12-13-14-15-16-19-36(49-33-25-26-35(48-30(3)46)34(28-33)40(4,5)6)39(47)41-32-23-21-31(22-24-32)18-17-20-37-42-43-38-27-29(2)44-45(37)38/h21-28,36,44H,7-20H2,1-6H3,(H,41,47)
InChIKeyBCAYNIANGXQDFM-UHFFFAOYSA-N
XLogP9.46
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.93
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate 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-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate?
The IUPAC name of [2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate (CID 20559175) is [2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate.
What is the SMILES notation for [2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate?
The canonical SMILES for [2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate is CCCCCCCCCCCCC(Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)Nc1ccc(CCCc2nnc3cc(C)[nH]n23)cc1.
What is the InChIKey of [2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate?
The InChIKey is BCAYNIANGXQDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N5O4/c1-7-8-9-10-11-12-13-14-15-16-19-36(49-33-25-26-35(48-30(3)46)34(28-33)40(4,5)6)39(47)41-32-23-21-31(22-24-32)18-17-20-37-42-43-38-27-29(2)44-45(37)38/h21-28,36,44H,7-20H2,1-6H3,(H,41,47).
What are the key properties of [2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate?
[2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate has a molecular weight of 671.93 g/mol, XLogP of 9.46, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[1-[4-[3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propyl]anilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate is sourced from PubChem (CID 20559175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).