2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid

C34H37N7O7S — CID 146463222

About 2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid

2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid (PubChem CID 146463222) has the molecular formula C34H37N7O7S and a molecular weight of 687.78 g/mol. Its IUPAC name is 2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid
• PubChem CID: 146463222
• Molecular Formula: C34H37N7O7S
• Molecular Weight: 687.78 g/mol
• Exact Mass: 687.25
• IUPAC Name: 2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid
• SMILES: CCOc1cccc(-c2nc3ncc(NS(=O)(=O)CC4CCN(C(=O)O)C(Cc5ccccc5)C4)nc3n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C34H37N7O7S/c1-4-48-29-15-8-12-25(36-29)32-38-31-33(41(32)30-26(46-2)13-9-14-27(30)47-3)37-28(20-35-31)39-49(44,45)21-23-16-17-40(34(42)43)24(19-23)18-22-10-6-5-7-11-22/h5-15,20,23-24H,4,16-19,21H2,1-3H3,(H,37,39)(H,42,43)
• InChIKey: ZSRGFUMMWYJHDV-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 170.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.78
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid?

The IUPAC name of 2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid (CID 146463222) is 2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid?

The canonical SMILES for 2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid is CCOc1cccc(-c2nc3ncc(NS(=O)(=O)CC4CCN(C(=O)O)C(Cc5ccccc5)C4)nc3n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of 2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid?

The InChIKey is ZSRGFUMMWYJHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O7S/c1-4-48-29-15-8-12-25(36-29)32-38-31-33(41(32)30-26(46-2)13-9-14-27(30)47-3)37-28(20-35-31)39-49(44,45)21-23-16-17-40(34(42)43)24(19-23)18-22-10-6-5-7-11-22/h5-15,20,23-24H,4,16-19,21H2,1-3H3,(H,37,39)(H,42,43).

What are the key properties of 2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid?

2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid has a molecular weight of 687.78 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 146463222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).