N-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide

C24H24IN3O3 — CID 146051785

IUPACN-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
SMILESCOc1ccccc1N1C(=O)C[n+]2ccccc2C1C(=O)Nc1c(C)cccc1C.[I-]
InChIInChI=1S/C24H23N3O3.HI/c1-16-9-8-10-17(2)22(16)25-24(29)23-19-12-6-7-14-26(19)15-21(28)27(23)18-11-4-5-13-20(18)30-3;/h4-14,23H,15H2,1-3H3;1H
InChIKeyGPUQHYIQGDAYOV-UHFFFAOYSA-N
MW529.38 g/mol
LogP0.33
Rot. Bonds4

About N-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide

N-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide (PubChem CID 146051785) has the molecular formula C24H24IN3O3 and a molecular weight of 529.38 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
PubChem CID146051785
Molecular FormulaC24H24IN3O3
Molecular Weight529.38 g/mol
Exact Mass529.09
IUPAC NameN-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
SMILESCOc1ccccc1N1C(=O)C[n+]2ccccc2C1C(=O)Nc1c(C)cccc1C.[I-]
InChIInChI=1S/C24H23N3O3.HI/c1-16-9-8-10-17(2)22(16)25-24(29)23-19-12-6-7-14-26(19)15-21(28)27(23)18-11-4-5-13-20(18)30-3;/h4-14,23H,15H2,1-3H3;1H
InChIKeyGPUQHYIQGDAYOV-UHFFFAOYSA-N
XLogP0.33
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.38
LogP ≤ 50.33
H-Bond Donors ≤ 51
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 N-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide (CID 146051785) is N-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide is COc1ccccc1N1C(=O)C[n+]2ccccc2C1C(=O)Nc1c(C)cccc1C.[I-].
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?
The InChIKey is GPUQHYIQGDAYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3.HI/c1-16-9-8-10-17(2)22(16)25-24(29)23-19-12-6-7-14-26(19)15-21(28)27(23)18-11-4-5-13-20(18)30-3;/h4-14,23H,15H2,1-3H3;1H.
What are the key properties of N-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?
N-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide has a molecular weight of 529.38 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-(2-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide is sourced from PubChem (CID 146051785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).