5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one

C20H28N2O6 — CID 15292797

IUPAC5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one
SMILESCCOc1c(Cc2cc(OC)c(OC)c(OC)c2)[nH]c(=O)c(CC(C)C)[n+]1[O-]
InChIInChI=1S/C20H28N2O6/c1-7-28-20-14(21-19(23)15(22(20)24)8-12(2)3)9-13-10-16(25-4)18(27-6)17(11-13)26-5/h10-12H,7-9H2,1-6H3,(H,21,23)
InChIKeyJOTPYCNCXVOLSP-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.22
Rot. Bonds9

About 5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one

5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one (PubChem CID 15292797) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one.

Molecular Properties

Compound Name5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one
PubChem CID15292797
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one
SMILESCCOc1c(Cc2cc(OC)c(OC)c(OC)c2)[nH]c(=O)c(CC(C)C)[n+]1[O-]
InChIInChI=1S/C20H28N2O6/c1-7-28-20-14(21-19(23)15(22(20)24)8-12(2)3)9-13-10-16(25-4)18(27-6)17(11-13)26-5/h10-12H,7-9H2,1-6H3,(H,21,23)
InChIKeyJOTPYCNCXVOLSP-UHFFFAOYSA-N
XLogP2.22
TPSA96.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one?
The IUPAC name of 5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one (CID 15292797) is 5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one.
What is the SMILES notation for 5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one?
The canonical SMILES for 5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one is CCOc1c(Cc2cc(OC)c(OC)c(OC)c2)[nH]c(=O)c(CC(C)C)[n+]1[O-].
What is the InChIKey of 5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one?
The InChIKey is JOTPYCNCXVOLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-7-28-20-14(21-19(23)15(22(20)24)8-12(2)3)9-13-10-16(25-4)18(27-6)17(11-13)26-5/h10-12H,7-9H2,1-6H3,(H,21,23).
What are the key properties of 5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one?
5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one has a molecular weight of 392.45 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one is sourced from PubChem (CID 15292797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).