3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid

C22H22N4O4 — CID 142779159

About 3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid

3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 142779159) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid
• PubChem CID: 142779159
• Molecular Formula: C22H22N4O4
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.16
• IUPAC Name: 3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid
• SMILES: Cc1cccc(-c2[nH]c(C3CCCN(C(=O)O)C3)nc2-c2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C22H22N4O4/c1-13-4-2-6-16(23-13)20-19(14-7-8-17-18(10-14)30-12-29-17)24-21(25-20)15-5-3-9-26(11-15)22(27)28/h2,4,6-8,10,15H,3,5,9,11-12H2,1H3,(H,24,25)(H,27,28)
• InChIKey: KHRLZARAAOAEAX-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid (CID 142779159) is 3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid is Cc1cccc(-c2[nH]c(C3CCCN(C(=O)O)C3)nc2-c2ccc3c(c2)OCO3)n1.

What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid?

The InChIKey is KHRLZARAAOAEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-13-4-2-6-16(23-13)20-19(14-7-8-17-18(10-14)30-12-29-17)24-21(25-20)15-5-3-9-26(11-15)22(27)28/h2,4,6-8,10,15H,3,5,9,11-12H2,1H3,(H,24,25)(H,27,28).

What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid?

3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 142779159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).