2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide

C24H22ClIN4O3 — CID 126460299

IUPAC2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
SMILESCC(=O)Nc1ccc(N2C(=O)C[n+]3ccccc3C2(C)C(=O)Nc2ccc(Cl)cc2)cc1.[I-]
InChIInChI=1S/C24H21ClN4O3.HI/c1-16(30)26-18-10-12-20(13-11-18)29-22(31)15-28-14-4-3-5-21(28)24(29,2)23(32)27-19-8-6-17(25)7-9-19;/h3-14H,15H2,1-2H3,(H-,26,27,30,32);1H
InChIKeyYJBZKAZIIVICOU-UHFFFAOYSA-N
MW576.82 g/mol
LogP0.49
Rot. Bonds4

About 2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide

2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide (PubChem CID 126460299) has the molecular formula C24H22ClIN4O3 and a molecular weight of 576.82 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
PubChem CID126460299
Molecular FormulaC24H22ClIN4O3
Molecular Weight576.82 g/mol
Exact Mass576.04
IUPAC Name2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
SMILESCC(=O)Nc1ccc(N2C(=O)C[n+]3ccccc3C2(C)C(=O)Nc2ccc(Cl)cc2)cc1.[I-]
InChIInChI=1S/C24H21ClN4O3.HI/c1-16(30)26-18-10-12-20(13-11-18)29-22(31)15-28-14-4-3-5-21(28)24(29,2)23(32)27-19-8-6-17(25)7-9-19;/h3-14H,15H2,1-2H3,(H-,26,27,30,32);1H
InChIKeyYJBZKAZIIVICOU-UHFFFAOYSA-N
XLogP0.49
TPSA82.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.82
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?
The IUPAC name of 2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide (CID 126460299) is 2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide.
What is the SMILES notation for 2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?
The canonical SMILES for 2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide is CC(=O)Nc1ccc(N2C(=O)C[n+]3ccccc3C2(C)C(=O)Nc2ccc(Cl)cc2)cc1.[I-].
What is the InChIKey of 2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?
The InChIKey is YJBZKAZIIVICOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3.HI/c1-16(30)26-18-10-12-20(13-11-18)29-22(31)15-28-14-4-3-5-21(28)24(29,2)23(32)27-19-8-6-17(25)7-9-19;/h3-14H,15H2,1-2H3,(H-,26,27,30,32);1H.
What are the key properties of 2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?
2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide has a molecular weight of 576.82 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)-N-(4-chlorophenyl)-1-methyl-3-oxo-4H-pyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide is sourced from PubChem (CID 126460299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).