methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate

C28H29N3O7 — CID 124879983

About methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate

methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate (PubChem CID 124879983) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate
• PubChem CID: 124879983
• Molecular Formula: C28H29N3O7
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.20
• IUPAC Name: methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate
• SMILES: COC(=O)C[C@H](c1cn[nH]c1-c1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O
• InChI: InChI=1S/C28H29N3O7/c1-16-12-24(34)26(28(36)31(16)11-10-17-4-9-22(32)23(33)13-17)20(14-25(35)38-3)21-15-29-30-27(21)18-5-7-19(37-2)8-6-18/h4-9,12-13,15,20,32-34H,10-11,14H2,1-3H3,(H,29,30)/t20-/m1/s1
• InChIKey: YAXKRAABFKAGKD-HXUWFJFHSA-N
• XLogP: 3.61
• TPSA: 146.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate?

The IUPAC name of methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate (CID 124879983) is methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate.

What is the SMILES notation for methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate?

The canonical SMILES for methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate is COC(=O)C[C@H](c1cn[nH]c1-c1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O.

What is the InChIKey of methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate?

The InChIKey is YAXKRAABFKAGKD-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29N3O7/c1-16-12-24(34)26(28(36)31(16)11-10-17-4-9-22(32)23(33)13-17)20(14-25(35)38-3)21-15-29-30-27(21)18-5-7-19(37-2)8-6-18/h4-9,12-13,15,20,32-34H,10-11,14H2,1-3H3,(H,29,30)/t20-/m1/s1.

What are the key properties of methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate?

methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate has a molecular weight of 519.55 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate is sourced from PubChem (CID 124879983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).