2-amino-4-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C23H21N3O8 — CID 169406033

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

2-amino-4-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406033) has the molecular formula C23H21N3O8 and a molecular weight of 467.43 g/mol. Its IUPAC name is 2-amino-4-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-amino-4-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 169406033
• Molecular Formula: C23H21N3O8
• Molecular Weight: 467.43 g/mol
• Exact Mass: 467.13
• IUPAC Name: 2-amino-4-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
• SMILES: COc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C23H21N3O8/c1-11-5-3-4-6-13(11)25-16(27)10-34-14-8-7-12(9-15(14)33-2)17-18(22(29)30)20(24)26-21(28)19(17)23(31)32/h3-9H,10H2,1-2H3,(H,25,27)(H,29,30)(H,31,32)(H3,24,26,28)
• InChIKey: RVLMYXYHTWVHGX-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 181.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.43
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406033) is 2-amino-4-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

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

The canonical SMILES for 2-amino-4-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1cc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)ccc1OCC(=O)Nc1ccccc1C.

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

The InChIKey is RVLMYXYHTWVHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O8/c1-11-5-3-4-6-13(11)25-16(27)10-34-14-8-7-12(9-15(14)33-2)17-18(22(29)30)20(24)26-21(28)19(17)23(31)32/h3-9H,10H2,1-2H3,(H,25,27)(H,29,30)(H,31,32)(H3,24,26,28).

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

2-amino-4-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 467.43 g/mol, XLogP of 2.36, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).