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

C33H34N4O5 — CID 158686997

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

[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-pyridin-3-ylacetate (PubChem CID 158686997) 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] 2-pyridin-3-ylacetate.

Molecular Properties

• Compound Name: [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-pyridin-3-ylacetate
• PubChem CID: 158686997
• 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] 2-pyridin-3-ylacetate
• SMILES: COc1ccccc1NCc1c(-c2ccc(OC(=O)Cc3cccnc3)cc2OC)ccc2c1N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C33H34N4O5/c1-33(2)32(39)37(3)31-25(20-35-26-10-6-7-11-28(26)40-4)23(14-15-27(31)36-33)24-13-12-22(18-29(24)41-5)42-30(38)17-21-9-8-16-34-19-21/h6-16,18-19,35-36H,17,20H2,1-5H3
• InChIKey: IFWGAAOLLUSNCU-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	5.69
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] 2-pyridin-3-ylacetate?

The IUPAC name of [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-pyridin-3-ylacetate (CID 158686997) is [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-pyridin-3-ylacetate.

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

The canonical SMILES for [3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-pyridin-3-ylacetate is COc1ccccc1NCc1c(-c2ccc(OC(=O)Cc3cccnc3)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] 2-pyridin-3-ylacetate?

The InChIKey is IFWGAAOLLUSNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-33(2)32(39)37(3)31-25(20-35-26-10-6-7-11-28(26)40-4)23(14-15-27(31)36-33)24-13-12-22(18-29(24)41-5)42-30(38)17-21-9-8-16-34-19-21/h6-16,18-19,35-36H,17,20H2,1-5H3.

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

[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 2-pyridin-3-ylacetate has a molecular weight of 566.66 g/mol, XLogP of 5.69, 9 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] 2-pyridin-3-ylacetate is sourced from PubChem (CID 158686997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).