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

C19H26N2O6 — CID 19378795

IUPAC5-methoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one
SMILESCOc1cc(Cc2[nH]c(=O)c(CC(C)C)[n+]([O-])c2OC)cc(OC)c1OC
InChIInChI=1S/C19H26N2O6/c1-11(2)7-14-18(22)20-13(19(27-6)21(14)23)8-12-9-15(24-3)17(26-5)16(10-12)25-4/h9-11H,7-8H2,1-6H3,(H,20,22)
InChIKeyKBGCWABWPIVUJV-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.83
Rot. Bonds8

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

5-methoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one (PubChem CID 19378795) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-methoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one.

Molecular Properties

Compound Name5-methoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one
PubChem CID19378795
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name5-methoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one
SMILESCOc1cc(Cc2[nH]c(=O)c(CC(C)C)[n+]([O-])c2OC)cc(OC)c1OC
InChIInChI=1S/C19H26N2O6/c1-11(2)7-14-18(22)20-13(19(27-6)21(14)23)8-12-9-15(24-3)17(26-5)16(10-12)25-4/h9-11H,7-8H2,1-6H3,(H,20,22)
InChIKeyKBGCWABWPIVUJV-UHFFFAOYSA-N
XLogP1.83
TPSA96.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one?
The IUPAC name of 5-methoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one (CID 19378795) is 5-methoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one.
What is the SMILES notation for 5-methoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one?
The canonical SMILES for 5-methoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one is COc1cc(Cc2[nH]c(=O)c(CC(C)C)[n+]([O-])c2OC)cc(OC)c1OC.
What is the InChIKey of 5-methoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one?
The InChIKey is KBGCWABWPIVUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-11(2)7-14-18(22)20-13(19(27-6)21(14)23)8-12-9-15(24-3)17(26-5)16(10-12)25-4/h9-11H,7-8H2,1-6H3,(H,20,22).
What are the key properties of 5-methoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one?
5-methoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one has a molecular weight of 378.43 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(2-methylpropyl)-4-oxido-6-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrazin-4-ium-2-one is sourced from PubChem (CID 19378795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).