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

C27H27N3O6 — CID 124876131

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

methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(5-phenyl-1H-pyrazol-4-yl)propanoate (PubChem CID 124876131) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 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-phenyl-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-phenyl-1H-pyrazol-4-yl)propanoate
• PubChem CID: 124876131
• Molecular Formula: C27H27N3O6
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.19
• IUPAC Name: methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(5-phenyl-1H-pyrazol-4-yl)propanoate
• SMILES: COC(=O)C[C@H](c1cn[nH]c1-c1ccccc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O
• InChI: InChI=1S/C27H27N3O6/c1-16-12-23(33)25(27(35)30(16)11-10-17-8-9-21(31)22(32)13-17)19(14-24(34)36-2)20-15-28-29-26(20)18-6-4-3-5-7-18/h3-9,12-13,15,19,31-33H,10-11,14H2,1-2H3,(H,28,29)/t19-/m1/s1
• InChIKey: FBZOCNTWDDGZAP-LJQANCHMSA-N
• XLogP: 3.60
• TPSA: 137.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-phenyl-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-phenyl-1H-pyrazol-4-yl)propanoate (CID 124876131) is methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(5-phenyl-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-phenyl-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-phenyl-1H-pyrazol-4-yl)propanoate is COC(=O)C[C@H](c1cn[nH]c1-c1ccccc1)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-phenyl-1H-pyrazol-4-yl)propanoate?

The InChIKey is FBZOCNTWDDGZAP-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-16-12-23(33)25(27(35)30(16)11-10-17-8-9-21(31)22(32)13-17)19(14-24(34)36-2)20-15-28-29-26(20)18-6-4-3-5-7-18/h3-9,12-13,15,19,31-33H,10-11,14H2,1-2H3,(H,28,29)/t19-/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-phenyl-1H-pyrazol-4-yl)propanoate?

methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(5-phenyl-1H-pyrazol-4-yl)propanoate has a molecular weight of 489.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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-phenyl-1H-pyrazol-4-yl)propanoate is sourced from PubChem (CID 124876131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).