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

C30H33N3O8 — CID 125122303

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

methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoate (PubChem CID 125122303) has the molecular formula C30H33N3O8 and a molecular weight of 563.61 g/mol. Its IUPAC name is methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoate
• PubChem CID: 125122303
• Molecular Formula: C30H33N3O8
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.23
• IUPAC Name: methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoate
• SMILES: COC(=O)C[C@H](c1ccc(OCc2nccn2C)c(OC)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O
• InChI: InChI=1S/C30H33N3O8/c1-18-13-24(36)29(30(38)33(18)11-9-19-5-7-22(34)23(35)14-19)21(16-28(37)40-4)20-6-8-25(26(15-20)39-3)41-17-27-31-10-12-32(27)2/h5-8,10,12-15,21,34-36H,9,11,16-17H2,1-4H3/t21-/m1/s1
• InChIKey: HLWYLVBXDHBBHY-OAQYLSRUSA-N
• XLogP: 3.53
• TPSA: 145.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoate?

The IUPAC name of methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoate (CID 125122303) is methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]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-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoate?

The canonical SMILES for methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoate is COC(=O)C[C@H](c1ccc(OCc2nccn2C)c(OC)c1)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-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoate?

The InChIKey is HLWYLVBXDHBBHY-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H33N3O8/c1-18-13-24(36)29(30(38)33(18)11-9-19-5-7-22(34)23(35)14-19)21(16-28(37)40-4)20-6-8-25(26(15-20)39-3)41-17-27-31-10-12-32(27)2/h5-8,10,12-15,21,34-36H,9,11,16-17H2,1-4H3/t21-/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-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoate?

methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoate has a molecular weight of 563.61 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoate is sourced from PubChem (CID 125122303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).