4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-ethylbicyclo[2.2.2]octane-1-carboxamide

C27H30N4O3 — CID 69010283

About 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-ethylbicyclo[2.2.2]octane-1-carboxamide

4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-ethylbicyclo[2.2.2]octane-1-carboxamide (PubChem CID 69010283) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-ethylbicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-ethylbicyclo[2.2.2]octane-1-carboxamide
• PubChem CID: 69010283
• Molecular Formula: C27H30N4O3
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.23
• IUPAC Name: 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-ethylbicyclo[2.2.2]octane-1-carboxamide
• SMILES: CCNC(=O)C12CCC(c3nc(-c4ccc5c(c4)OCO5)c(-c4cccc(C)n4)[nH]3)(CC1)CC2
• InChI: InChI=1S/C27H30N4O3/c1-3-28-25(32)27-12-9-26(10-13-27,11-14-27)24-30-22(18-7-8-20-21(15-18)34-16-33-20)23(31-24)19-6-4-5-17(2)29-19/h4-8,15H,3,9-14,16H2,1-2H3,(H,28,32)(H,30,31)
• InChIKey: XZZCGMDSLJGNSF-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-ethylbicyclo[2.2.2]octane-1-carboxamide (CID 69010283) is 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-ethylbicyclo[2.2.2]octane-1-carboxamide.

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

The canonical SMILES for 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-ethylbicyclo[2.2.2]octane-1-carboxamide is CCNC(=O)C12CCC(c3nc(-c4ccc5c(c4)OCO5)c(-c4cccc(C)n4)[nH]3)(CC1)CC2.

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

The InChIKey is XZZCGMDSLJGNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-3-28-25(32)27-12-9-26(10-13-27,11-14-27)24-30-22(18-7-8-20-21(15-18)34-16-33-20)23(31-24)19-6-4-5-17(2)29-19/h4-8,15H,3,9-14,16H2,1-2H3,(H,28,32)(H,30,31).

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

4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-ethylbicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-ethylbicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 69010283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).