[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C27H32N2O10 — CID 123841163

About [3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 123841163) has the molecular formula C27H32N2O10 and a molecular weight of 544.56 g/mol. Its IUPAC name is [3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 123841163
• Molecular Formula: C27H32N2O10
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.21
• IUPAC Name: [3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• SMILES: COc1ccc(CC2C(=O)OCC(NC(=O)c3nccc(OC)c3O)C(=O)OC(C)C2OC(=O)C(C)C)cc1
• InChI: InChI=1S/C27H32N2O10/c1-14(2)25(32)39-23-15(3)38-27(34)19(29-24(31)21-22(30)20(36-5)10-11-28-21)13-37-26(33)18(23)12-16-6-8-17(35-4)9-7-16/h6-11,14-15,18-19,23,30H,12-13H2,1-5H3,(H,29,31)
• InChIKey: IVTWFFIRFPHHPG-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 159.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The IUPAC name of [3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 123841163) is [3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

What is the SMILES notation for [3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The canonical SMILES for [3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is COc1ccc(CC2C(=O)OCC(NC(=O)c3nccc(OC)c3O)C(=O)OC(C)C2OC(=O)C(C)C)cc1.

What is the InChIKey of [3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The InChIKey is IVTWFFIRFPHHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O10/c1-14(2)25(32)39-23-15(3)38-27(34)19(29-24(31)21-22(30)20(36-5)10-11-28-21)13-37-26(33)18(23)12-16-6-8-17(35-4)9-7-16/h6-11,14-15,18-19,23,30H,12-13H2,1-5H3,(H,29,31).

What are the key properties of [3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 544.56 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 123841163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).