N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide

C32H36N4O2 — CID 10142190

About N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide

N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide (PubChem CID 10142190) has the molecular formula C32H36N4O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
• PubChem CID: 10142190
• Molecular Formula: C32H36N4O2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.28
• IUPAC Name: N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
• SMILES: O=C(Nc1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1)C1CC2CCC1C2
• InChI: InChI=1S/C32H36N4O2/c37-30(26-13-18-1-2-23(26)12-18)33-25-7-8-27-28(14-25)36-29(35-27)22-3-5-24(6-4-22)34-31(38)32-15-19-9-20(16-32)11-21(10-19)17-32/h3-8,14,18-21,23,26H,1-2,9-13,15-17H2,(H,33,37)(H,34,38)(H,35,36)
• InChIKey: CXFAWYBWFNIOID-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide?

The IUPAC name of N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide (CID 10142190) is N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide.

What is the SMILES notation for N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide?

The canonical SMILES for N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide is O=C(Nc1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1)C1CC2CCC1C2.

What is the InChIKey of N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide?

The InChIKey is CXFAWYBWFNIOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2/c37-30(26-13-18-1-2-23(26)12-18)33-25-7-8-27-28(14-25)36-29(35-27)22-3-5-24(6-4-22)34-31(38)32-15-19-9-20(16-32)11-21(10-19)17-32/h3-8,14,18-21,23,26H,1-2,9-13,15-17H2,(H,33,37)(H,34,38)(H,35,36).

What are the key properties of N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide?

N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 6.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(bicyclo[2.2.1]heptane-2-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 10142190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).