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

C31H31N5O3 — CID 91139818

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

4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 91139818) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(pyridin-2-ylmethyl)bicyclo[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-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
• PubChem CID: 91139818
• Molecular Formula: C31H31N5O3
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.24
• IUPAC Name: 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
• SMILES: Cc1cccc(-c2[nH]c(C34CCC(C(=O)NCc5ccccn5)(CC3)CC4)nc2-c2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C31H31N5O3/c1-20-5-4-7-23(34-20)27-26(21-8-9-24-25(17-21)39-19-38-24)35-28(36-27)30-10-13-31(14-11-30,15-12-30)29(37)33-18-22-6-2-3-16-32-22/h2-9,16-17H,10-15,18-19H2,1H3,(H,33,37)(H,35,36)
• InChIKey: ZNHHQIKDYUGVDY-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(pyridin-2-ylmethyl)bicyclo[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-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide (CID 91139818) is 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(pyridin-2-ylmethyl)bicyclo[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-(pyridin-2-ylmethyl)bicyclo[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-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide is Cc1cccc(-c2[nH]c(C34CCC(C(=O)NCc5ccccn5)(CC3)CC4)nc2-c2ccc3c(c2)OCO3)n1.

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

The InChIKey is ZNHHQIKDYUGVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-20-5-4-7-23(34-20)27-26(21-8-9-24-25(17-21)39-19-38-24)35-28(36-27)30-10-13-31(14-11-30,15-12-30)29(37)33-18-22-6-2-3-16-32-22/h2-9,16-17H,10-15,18-19H2,1H3,(H,33,37)(H,35,36).

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

4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 91139818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).