N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide

C23H22IN3O3 — CID 146051733

About N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide

N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide (PubChem CID 146051733) has the molecular formula C23H22IN3O3 and a molecular weight of 515.35 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
• PubChem CID: 146051733
• Molecular Formula: C23H22IN3O3
• Molecular Weight: 515.35 g/mol
• Exact Mass: 515.07
• IUPAC Name: N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
• SMILES: COc1ccc(NC(=O)C2c3cccc[n+]3CC(=O)N2c2cccc(C)c2)cc1.[I-]
• InChI: InChI=1S/C23H21N3O3.HI/c1-16-6-5-7-18(14-16)26-21(27)15-25-13-4-3-8-20(25)22(26)23(28)24-17-9-11-19(29-2)12-10-17;/h3-14,22H,15H2,1-2H3;1H
• InChIKey: YGTDFYZFWPQASJ-UHFFFAOYSA-N
• XLogP: 0.02
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.35
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

The IUPAC name of N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide (CID 146051733) is N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide.

What is the SMILES notation for N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

The canonical SMILES for N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide is COc1ccc(NC(=O)C2c3cccc[n+]3CC(=O)N2c2cccc(C)c2)cc1.[I-].

What is the InChIKey of N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

The InChIKey is YGTDFYZFWPQASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3.HI/c1-16-6-5-7-18(14-16)26-21(27)15-25-13-4-3-8-20(25)22(26)23(28)24-17-9-11-19(29-2)12-10-17;/h3-14,22H,15H2,1-2H3;1H.

What are the key properties of N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide has a molecular weight of 515.35 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-(3-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide is sourced from PubChem (CID 146051733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).