2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C21H21N3O6 — CID 118177202

About 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118177202) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• PubChem CID: 118177202
• Molecular Formula: C21H21N3O6
• Molecular Weight: 411.41 g/mol
• Exact Mass: 411.14
• IUPAC Name: 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
• SMILES: COc1cccc(-c2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cn2)c1
• InChI: InChI=1S/C21H21N3O6/c1-30-15-4-2-3-14(9-15)16-6-5-13(10-22-16)12-24-8-7-17(25)19(21(24)29)20(28)23-11-18(26)27/h2-6,9-10,25H,7-8,11-12H2,1H3,(H,23,28)(H,26,27)
• InChIKey: QHYRLLOKIIVHLF-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.41
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118177202) is 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is COc1cccc(-c2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cn2)c1.

What is the InChIKey of 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

The InChIKey is QHYRLLOKIIVHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-30-15-4-2-3-14(9-15)16-6-5-13(10-22-16)12-24-8-7-17(25)19(21(24)29)20(28)23-11-18(26)27/h2-6,9-10,25H,7-8,11-12H2,1H3,(H,23,28)(H,26,27).

What are the key properties of 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?

2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 411.41 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-1-[[6-(3-methoxyphenyl)-3-pyridinyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118177202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).