N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide

C26H28N4O3 — CID 10456129

About N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide

N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 10456129) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide
• PubChem CID: 10456129
• Molecular Formula: C26H28N4O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.22
• IUPAC Name: N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide
• SMILES: CC(=O)NC12CCC(c3nc(-c4ccc5c(c4)OCO5)c(-c4cccc(C)n4)[nH]3)(CC1)CC2
• InChI: InChI=1S/C26H28N4O3/c1-16-4-3-5-19(27-16)23-22(18-6-7-20-21(14-18)33-15-32-20)28-24(29-23)25-8-11-26(12-9-25,13-10-25)30-17(2)31/h3-7,14H,8-13,15H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: OCBBSNQNKKGPDP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide?

The IUPAC name of N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide (CID 10456129) is N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide.

What is the SMILES notation for N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide?

The canonical SMILES for N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide is CC(=O)NC12CCC(c3nc(-c4ccc5c(c4)OCO5)c(-c4cccc(C)n4)[nH]3)(CC1)CC2.

What is the InChIKey of N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide?

The InChIKey is OCBBSNQNKKGPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-16-4-3-5-19(27-16)23-22(18-6-7-20-21(14-18)33-15-32-20)28-24(29-23)25-8-11-26(12-9-25,13-10-25)30-17(2)31/h3-7,14H,8-13,15H2,1-2H3,(H,28,29)(H,30,31).

What are the key properties of N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide?

N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 444.54 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 10456129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).