2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide

C17H13N5 — CID 22628842

IUPAC2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3nccc4ccccc34)[nH]c2c1
InChIInChI=1S/C17H13N5/c18-16(19)11-5-6-13-14(9-11)22-17(21-13)15-12-4-2-1-3-10(12)7-8-20-15/h1-9H,(H3,18,19)(H,21,22)
InChIKeyICDCECQARHLULZ-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.06
Rot. Bonds2

About 2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide

2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 22628842) has the molecular formula C17H13N5 and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide
PubChem CID22628842
Molecular FormulaC17H13N5
Molecular Weight287.33 g/mol
Exact Mass287.12
IUPAC Name2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3nccc4ccccc34)[nH]c2c1
InChIInChI=1S/C17H13N5/c18-16(19)11-5-6-13-14(9-11)22-17(21-13)15-12-4-2-1-3-10(12)7-8-20-15/h1-9H,(H3,18,19)(H,21,22)
InChIKeyICDCECQARHLULZ-UHFFFAOYSA-N
XLogP3.06
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.06
H-Bond Donors ≤ 53
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 2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide (CID 22628842) is 2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3nccc4ccccc34)[nH]c2c1.
What is the InChIKey of 2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide?
The InChIKey is ICDCECQARHLULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5/c18-16(19)11-5-6-13-14(9-11)22-17(21-13)15-12-4-2-1-3-10(12)7-8-20-15/h1-9H,(H3,18,19)(H,21,22).
What are the key properties of 2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide?
2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide has a molecular weight of 287.33 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-yl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 22628842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).