7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine

C44H25N13 — CID 141329829

IUPAC7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine
SMILESc1ccc2nc(-c3c(-c4nccc5ccccc45)nc4cc(-c5nc6ccccc6[nH]5)c(-c5cccc6[nH]nnc56)nc4c3-c3ncc4[nH]cnc4n3)ccc2c1
InChIInChI=1S/C44H25N13/c1-3-10-25-23(8-1)18-19-45-39(25)41-35(31-17-16-24-9-2-4-12-28(24)49-31)36(44-46-21-34-43(54-44)48-22-47-34)40-33(50-41)20-27(42-51-29-13-5-6-14-30(29)52-42)37(53-40)26-11-7-15-32-38(26)56-57-55-32/h1-22H,(H,51,52)(H,55,56,57)(H,46,47,48,54)
InChIKeyGDGADVSAYIZXSL-UHFFFAOYSA-N
MW735.78 g/mol
LogP8.88
Rot. Bonds5

About 7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine

7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine (PubChem CID 141329829) has the molecular formula C44H25N13 and a molecular weight of 735.78 g/mol. Its IUPAC name is 7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine.

Molecular Properties

Compound Name7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine
PubChem CID141329829
Molecular FormulaC44H25N13
Molecular Weight735.78 g/mol
Exact Mass735.24
IUPAC Name7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine
SMILESc1ccc2nc(-c3c(-c4nccc5ccccc45)nc4cc(-c5nc6ccccc6[nH]5)c(-c5cccc6[nH]nnc56)nc4c3-c3ncc4[nH]cnc4n3)ccc2c1
InChIInChI=1S/C44H25N13/c1-3-10-25-23(8-1)18-19-45-39(25)41-35(31-17-16-24-9-2-4-12-28(24)49-31)36(44-46-21-34-43(54-44)48-22-47-34)40-33(50-41)20-27(42-51-29-13-5-6-14-30(29)52-42)37(53-40)26-11-7-15-32-38(26)56-57-55-32/h1-22H,(H,51,52)(H,55,56,57)(H,46,47,48,54)
InChIKeyGDGADVSAYIZXSL-UHFFFAOYSA-N
XLogP8.88
TPSA176.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.78
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine with MolForge

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Related Compounds

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CID 141049051
4-[6-(1H-benzimidazol-2-yl)-7-dibenzofuran-1-yl-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-1H-indazol-5-yl]-1H-benzotriazole
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2-(1H-benzimidazol-2-yl)quinoline
CID 646533
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1-(5-pyridazin-3-yl-3-quinolin-2-ylpyrazin-2-yl)isoquinoline
CID 54062793
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CID 141290230

Frequently Asked Questions

What is the IUPAC name of 7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine?
The IUPAC name of 7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine (CID 141329829) is 7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine.
What is the SMILES notation for 7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine?
The canonical SMILES for 7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine is c1ccc2nc(-c3c(-c4nccc5ccccc45)nc4cc(-c5nc6ccccc6[nH]5)c(-c5cccc6[nH]nnc56)nc4c3-c3ncc4[nH]cnc4n3)ccc2c1.
What is the InChIKey of 7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine?
The InChIKey is GDGADVSAYIZXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N13/c1-3-10-25-23(8-1)18-19-45-39(25)41-35(31-17-16-24-9-2-4-12-28(24)49-31)36(44-46-21-34-43(54-44)48-22-47-34)40-33(50-41)20-27(42-51-29-13-5-6-14-30(29)52-42)37(53-40)26-11-7-15-32-38(26)56-57-55-32/h1-22H,(H,51,52)(H,55,56,57)(H,46,47,48,54).
What are the key properties of 7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine?
7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine has a molecular weight of 735.78 g/mol, XLogP of 8.88, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine is sourced from PubChem (CID 141329829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).