1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone

C16H20N4O3 — CID 127044506

IUPAC1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCc1c(C(=O)CN2CCN(C)CC2)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C16H20N4O3/c1-12-16(15(21)11-18-9-7-17(2)8-10-18)20(23)14-6-4-3-5-13(14)19(12)22/h3-6H,7-11H2,1-2H3
InChIKeyUHIQFDFBICHPAM-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.64
Rot. Bonds3

About 1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone

1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 127044506) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID127044506
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCc1c(C(=O)CN2CCN(C)CC2)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C16H20N4O3/c1-12-16(15(21)11-18-9-7-17(2)8-10-18)20(23)14-6-4-3-5-13(14)19(12)22/h3-6H,7-11H2,1-2H3
InChIKeyUHIQFDFBICHPAM-UHFFFAOYSA-N
XLogP0.64
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.64
H-Bond Donors ≤ 50
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 1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861230
N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
CID 134098314
ethyl 3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]indole-1-carboxylate
CID 170861183
2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861226
(E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one
CID 14210320
(E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one
CID 74223184
(2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-N-phenyl-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide
CID 5479822
2-(4-methylpiperazin-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 43226564
(2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide
CID 5479832
N-(2-hydroxyethyl)-N-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)formamide
CID 88663907
2-[2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]-5-phenylpyrrol-1-yl]acetic acid
CID 170861240
2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide
CID 134117212

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone (CID 127044506) is 1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone is Cc1c(C(=O)CN2CCN(C)CC2)[n+](=O)c2ccccc2n1[O-].
What is the InChIKey of 1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is UHIQFDFBICHPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-12-16(15(21)11-18-9-7-17(2)8-10-18)20(23)14-6-4-3-5-13(14)19(12)22/h3-6H,7-11H2,1-2H3.
What are the key properties of 1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 316.36 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 127044506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).