2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide

C29H28N4O3 — CID 20740089

IUPAC2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nc(-c4ccc(C(=O)NC5CC6CCC5C6)cc4)[nH]c3c2)cc1
InChIInChI=1S/C29H28N4O3/c1-36-23-11-9-22(10-12-23)30-29(35)21-8-13-24-26(16-21)32-27(31-24)18-4-6-19(7-5-18)28(34)33-25-15-17-2-3-20(25)14-17/h4-13,16-17,20,25H,2-3,14-15H2,1H3,(H,30,35)(H,31,32)(H,33,34)
InChIKeyACDUFBAJHXZOBK-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.41
Rot. Bonds6

About 2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide

2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 20740089) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID20740089
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nc(-c4ccc(C(=O)NC5CC6CCC5C6)cc4)[nH]c3c2)cc1
InChIInChI=1S/C29H28N4O3/c1-36-23-11-9-22(10-12-23)30-29(35)21-8-13-24-26(16-21)32-27(31-24)18-4-6-19(7-5-18)28(34)33-25-15-17-2-3-20(25)14-17/h4-13,16-17,20,25H,2-3,14-15H2,1H3,(H,30,35)(H,31,32)(H,33,34)
InChIKeyACDUFBAJHXZOBK-UHFFFAOYSA-N
XLogP5.41
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide (CID 20740089) is 2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide is COc1ccc(NC(=O)c2ccc3nc(-c4ccc(C(=O)NC5CC6CCC5C6)cc4)[nH]c3c2)cc1.
What is the InChIKey of 2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is ACDUFBAJHXZOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-36-23-11-9-22(10-12-23)30-29(35)21-8-13-24-26(16-21)32-27(31-24)18-4-6-19(7-5-18)28(34)33-25-15-17-2-3-20(25)14-17/h4-13,16-17,20,25H,2-3,14-15H2,1H3,(H,30,35)(H,31,32)(H,33,34).
What are the key properties of 2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bicyclo[2.2.1]heptanylcarbamoyl)phenyl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 20740089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).