3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline

C49H80N6O2 — CID 23558569

IUPAC3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline
SMILESCCCCCCCCOc1ccc(NCc2cc(C(C)(C)CC(C)(C)C)ccc2OCCCCCCCC)cc1CNCC(C)c1nc2cc(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C49H80N6O2/c1-12-14-16-18-20-22-28-56-42-26-24-40(49(10,11)36-47(4,5)6)30-38(42)35-51-41-25-27-43(57-29-23-21-19-17-15-13-2)39(31-41)34-50-33-37(3)46-52-45-32-44(48(7,8)9)53-55(45)54-46/h24-27,30-32,37,50-51,53H,12-23,28-29,33-36H2,1-11H3
InChIKeySTKLXNOILGTXQK-UHFFFAOYSA-N
MW785.22 g/mol
LogP13.05
Rot. Bonds26

About 3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline

3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline (PubChem CID 23558569) has the molecular formula C49H80N6O2 and a molecular weight of 785.22 g/mol. Its IUPAC name is 3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline
PubChem CID23558569
Molecular FormulaC49H80N6O2
Molecular Weight785.22 g/mol
Exact Mass784.63
IUPAC Name3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline
SMILESCCCCCCCCOc1ccc(NCc2cc(C(C)(C)CC(C)(C)C)ccc2OCCCCCCCC)cc1CNCC(C)c1nc2cc(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C49H80N6O2/c1-12-14-16-18-20-22-28-56-42-26-24-40(49(10,11)36-47(4,5)6)30-38(42)35-51-41-25-27-43(57-29-23-21-19-17-15-13-2)39(31-41)34-50-33-37(3)46-52-45-32-44(48(7,8)9)53-55(45)54-46/h24-27,30-32,37,50-51,53H,12-23,28-29,33-36H2,1-11H3
InChIKeySTKLXNOILGTXQK-UHFFFAOYSA-N
XLogP13.05
TPSA88.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.22
LogP ≤ 513.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline?
The IUPAC name of 3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline (CID 23558569) is 3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline.
What is the SMILES notation for 3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline?
The canonical SMILES for 3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline is CCCCCCCCOc1ccc(NCc2cc(C(C)(C)CC(C)(C)C)ccc2OCCCCCCCC)cc1CNCC(C)c1nc2cc(C(C)(C)C)[nH]n2n1.
What is the InChIKey of 3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline?
The InChIKey is STKLXNOILGTXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H80N6O2/c1-12-14-16-18-20-22-28-56-42-26-24-40(49(10,11)36-47(4,5)6)30-38(42)35-51-41-25-27-43(57-29-23-21-19-17-15-13-2)39(31-41)34-50-33-37(3)46-52-45-32-44(48(7,8)9)53-55(45)54-46/h24-27,30-32,37,50-51,53H,12-23,28-29,33-36H2,1-11H3.
What are the key properties of 3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline?
3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline has a molecular weight of 785.22 g/mol, XLogP of 13.05, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propylamino]methyl]-4-octoxy-N-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]aniline is sourced from PubChem (CID 23558569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).