4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine

C36H36N6OSi — CID 135718591

IUPAC4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine
SMILESC[Si](C)(C)CCOCn1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc4c(NCc5ccccc5)cccc34)ccc21
InChIInChI=1S/C36H36N6OSi/c1-44(2,3)19-18-43-24-42-34-17-16-26(20-28(34)35(41-42)36-39-32-13-7-8-14-33(32)40-36)29-22-37-23-30-27(29)12-9-15-31(30)38-21-25-10-5-4-6-11-25/h4-17,20,22-23,38H,18-19,21,24H2,1-3H3,(H,39,40)
InChIKeyGGRXOQBNXZVHNE-UHFFFAOYSA-N
MW596.81 g/mol
LogP8.72
Rot. Bonds10

About 4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine

4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine (PubChem CID 135718591) has the molecular formula C36H36N6OSi and a molecular weight of 596.81 g/mol. Its IUPAC name is 4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine.

Molecular Properties

Compound Name4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine
PubChem CID135718591
Molecular FormulaC36H36N6OSi
Molecular Weight596.81 g/mol
Exact Mass596.27
IUPAC Name4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine
SMILESC[Si](C)(C)CCOCn1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc4c(NCc5ccccc5)cccc34)ccc21
InChIInChI=1S/C36H36N6OSi/c1-44(2,3)19-18-43-24-42-34-17-16-26(20-28(34)35(41-42)36-39-32-13-7-8-14-33(32)40-36)29-22-37-23-30-27(29)12-9-15-31(30)38-21-25-10-5-4-6-11-25/h4-17,20,22-23,38H,18-19,21,24H2,1-3H3,(H,39,40)
InChIKeyGGRXOQBNXZVHNE-UHFFFAOYSA-N
XLogP8.72
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine?
The IUPAC name of 4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine (CID 135718591) is 4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine.
What is the SMILES notation for 4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine?
The canonical SMILES for 4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine is C[Si](C)(C)CCOCn1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc4c(NCc5ccccc5)cccc34)ccc21.
What is the InChIKey of 4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine?
The InChIKey is GGRXOQBNXZVHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6OSi/c1-44(2,3)19-18-43-24-42-34-17-16-26(20-28(34)35(41-42)36-39-32-13-7-8-14-33(32)40-36)29-22-37-23-30-27(29)12-9-15-31(30)38-21-25-10-5-4-6-11-25/h4-17,20,22-23,38H,18-19,21,24H2,1-3H3,(H,39,40).
What are the key properties of 4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine?
4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine has a molecular weight of 596.81 g/mol, XLogP of 8.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-N-benzylisoquinolin-8-amine is sourced from PubChem (CID 135718591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).