2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C24H23N3O8 — CID 169407000

About 2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169407000) has the molecular formula C24H23N3O8 and a molecular weight of 481.46 g/mol. Its IUPAC name is 2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 169407000
• Molecular Formula: C24H23N3O8
• Molecular Weight: 481.46 g/mol
• Exact Mass: 481.15
• IUPAC Name: 2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• SMILES: CCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OCC(=O)NCc1ccccc1
• InChI: InChI=1S/C24H23N3O8/c1-2-34-16-10-14(18-19(23(30)31)21(25)27-22(29)20(18)24(32)33)8-9-15(16)35-12-17(28)26-11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,26,28)(H,30,31)(H,32,33)(H3,25,27,29)
• InChIKey: RTNHKANRVISQNT-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 181.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.46
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The IUPAC name of 2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169407000) is 2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The canonical SMILES for 2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CCOc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OCC(=O)NCc1ccccc1.

What is the InChIKey of 2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

The InChIKey is RTNHKANRVISQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O8/c1-2-34-16-10-14(18-19(23(30)31)21(25)27-22(29)20(18)24(32)33)8-9-15(16)35-12-17(28)26-11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,26,28)(H,30,31)(H,32,33)(H3,25,27,29).

What are the key properties of 2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?

2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 481.46 g/mol, XLogP of 2.11, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[2-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169407000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).