N'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide

C17H13N5 — CID 54495337

IUPACN'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide
SMILESN/C(=N\c1cncc2ccccc12)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H13N5/c18-17(11-5-6-14-15(7-11)21-10-20-14)22-16-9-19-8-12-3-1-2-4-13(12)16/h1-10H,(H2,18,22)(H,20,21)
InChIKeyXYQXXWZZBWEUGI-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.15
Rot. Bonds2

About N'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide

N'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 54495337) has the molecular formula C17H13N5 and a molecular weight of 287.33 g/mol. Its IUPAC name is N'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide
PubChem CID54495337
Molecular FormulaC17H13N5
Molecular Weight287.33 g/mol
Exact Mass287.12
IUPAC NameN'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide
SMILESN/C(=N\c1cncc2ccccc12)c1ccc2nc[nH]c2c1
InChIInChI=1S/C17H13N5/c18-17(11-5-6-14-15(7-11)21-10-20-14)22-16-9-19-8-12-3-1-2-4-13(12)16/h1-10H,(H2,18,22)(H,20,21)
InChIKeyXYQXXWZZBWEUGI-UHFFFAOYSA-N
XLogP3.15
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide?
The IUPAC name of N'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide (CID 54495337) is N'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for N'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for N'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide is N/C(=N\c1cncc2ccccc12)c1ccc2nc[nH]c2c1.
What is the InChIKey of N'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide?
The InChIKey is XYQXXWZZBWEUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5/c18-17(11-5-6-14-15(7-11)21-10-20-14)22-16-9-19-8-12-3-1-2-4-13(12)16/h1-10H,(H2,18,22)(H,20,21).
What are the key properties of N'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide?
N'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide has a molecular weight of 287.33 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-isoquinolin-4-yl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 54495337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).