[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate

C33H34N4O5 — CID 25225957

About [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate

[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate (PubChem CID 25225957) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate
• PubChem CID: 25225957
• Molecular Formula: C33H34N4O5
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.25
• IUPAC Name: [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate
• SMILES: COc1ccccc1NCc1c(-c2ccc(OC(=O)c3ccc(C)nc3)cc2OC)ccc2c1N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C33H34N4O5/c1-20-11-12-21(18-34-20)31(38)42-22-13-14-24(29(17-22)41-6)23-15-16-27-30(37(4)32(39)33(2,3)36-27)25(23)19-35-26-9-7-8-10-28(26)40-5/h7-18,35-36H,19H2,1-6H3
• InChIKey: DMHCCSZUGNNIEF-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate?

The IUPAC name of [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate (CID 25225957) is [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate.

What is the SMILES notation for [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate?

The canonical SMILES for [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate is COc1ccccc1NCc1c(-c2ccc(OC(=O)c3ccc(C)nc3)cc2OC)ccc2c1N(C)C(=O)C(C)(C)N2.

What is the InChIKey of [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate?

The InChIKey is DMHCCSZUGNNIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-20-11-12-21(18-34-20)31(38)42-22-13-14-24(29(17-22)41-6)23-15-16-27-30(37(4)32(39)33(2,3)36-27)25(23)19-35-26-9-7-8-10-28(26)40-5/h7-18,35-36H,19H2,1-6H3.

What are the key properties of [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate?

[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate has a molecular weight of 566.66 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate is sourced from PubChem (CID 25225957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).