2-[[4-[2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C32H34N4O5 — CID 166819659

About 2-[[4-[2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 166819659) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[[4-[2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 166819659
• Molecular Formula: C32H34N4O5
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.25
• IUPAC Name: 2-[[4-[2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: Cc1ccc(C2COc3c(cccc3C3CCN(Cc4nc5ccc(C(=O)O)nc5n4CC4CCO4)CC3)O2)cc1
• InChI: InChI=1S/C32H34N4O5/c1-20-5-7-22(8-6-20)28-19-40-30-24(3-2-4-27(30)41-28)21-11-14-35(15-12-21)18-29-33-25-9-10-26(32(37)38)34-31(25)36(29)17-23-13-16-39-23/h2-10,21,23,28H,11-19H2,1H3,(H,37,38)
• InChIKey: SDNZATBNOBPVPS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 166819659) is 2-[[4-[2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is Cc1ccc(C2COc3c(cccc3C3CCN(Cc4nc5ccc(C(=O)O)nc5n4CC4CCO4)CC3)O2)cc1.

What is the InChIKey of 2-[[4-[2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is SDNZATBNOBPVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-20-5-7-22(8-6-20)28-19-40-30-24(3-2-4-27(30)41-28)21-11-14-35(15-12-21)18-29-33-25-9-10-26(32(37)38)34-31(25)36(29)17-23-13-16-39-23/h2-10,21,23,28H,11-19H2,1H3,(H,37,38).

What are the key properties of 2-[[4-[2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 554.65 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 166819659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).