4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide

C22H15ClN6O — CID 71765098

IUPAC4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide
SMILESNC(=O)c1nnc2c(-c3ccc4nc(-c5ccccc5Cl)[nH]c4c3)cccc2c1N
InChIInChI=1S/C22H15ClN6O/c23-15-7-2-1-4-13(15)22-26-16-9-8-11(10-17(16)27-22)12-5-3-6-14-18(24)20(21(25)30)29-28-19(12)14/h1-10H,(H2,24,28)(H2,25,30)(H,26,27)
InChIKeyPGVCLJSBPDCNLF-UHFFFAOYSA-N
MW414.86 g/mol
LogP4.17
Rot. Bonds3

About 4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide

4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide (PubChem CID 71765098) has the molecular formula C22H15ClN6O and a molecular weight of 414.86 g/mol. Its IUPAC name is 4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide
PubChem CID71765098
Molecular FormulaC22H15ClN6O
Molecular Weight414.86 g/mol
Exact Mass414.10
IUPAC Name4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide
SMILESNC(=O)c1nnc2c(-c3ccc4nc(-c5ccccc5Cl)[nH]c4c3)cccc2c1N
InChIInChI=1S/C22H15ClN6O/c23-15-7-2-1-4-13(15)22-26-16-9-8-11(10-17(16)27-22)12-5-3-6-14-18(24)20(21(25)30)29-28-19(12)14/h1-10H,(H2,24,28)(H2,25,30)(H,26,27)
InChIKeyPGVCLJSBPDCNLF-UHFFFAOYSA-N
XLogP4.17
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide?
The IUPAC name of 4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide (CID 71765098) is 4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide.
What is the SMILES notation for 4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide?
The canonical SMILES for 4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide is NC(=O)c1nnc2c(-c3ccc4nc(-c5ccccc5Cl)[nH]c4c3)cccc2c1N.
What is the InChIKey of 4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide?
The InChIKey is PGVCLJSBPDCNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6O/c23-15-7-2-1-4-13(15)22-26-16-9-8-11(10-17(16)27-22)12-5-3-6-14-18(24)20(21(25)30)29-28-19(12)14/h1-10H,(H2,24,28)(H2,25,30)(H,26,27).
What are the key properties of 4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide?
4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide has a molecular weight of 414.86 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide is sourced from PubChem (CID 71765098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).