1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione

C25H28N4O3 — CID 50802548

IUPAC1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione
SMILESC=CCn1c(=O)c(=O)n(CC(=O)N2CCN(c3cccc(C)c3)C(C)C2)c2ccccc21
InChIInChI=1S/C25H28N4O3/c1-4-12-28-21-10-5-6-11-22(21)29(25(32)24(28)31)17-23(30)26-13-14-27(19(3)16-26)20-9-7-8-18(2)15-20/h4-11,15,19H,1,12-14,16-17H2,2-3H3
InChIKeyLLFRTZOLBXXCHW-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.39
Rot. Bonds5

About 1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione

1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione (PubChem CID 50802548) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione.

Molecular Properties

Compound Name1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione
PubChem CID50802548
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione
SMILESC=CCn1c(=O)c(=O)n(CC(=O)N2CCN(c3cccc(C)c3)C(C)C2)c2ccccc21
InChIInChI=1S/C25H28N4O3/c1-4-12-28-21-10-5-6-11-22(21)29(25(32)24(28)31)17-23(30)26-13-14-27(19(3)16-26)20-9-7-8-18(2)15-20/h4-11,15,19H,1,12-14,16-17H2,2-3H3
InChIKeyLLFRTZOLBXXCHW-UHFFFAOYSA-N
XLogP2.39
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-4-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinoxaline-2,3-dione
CID 92752267
3-methyl-1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 46295476
3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one
CID 95059152
(1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98228796
1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methylphenyl)methyl]imidazolidin-2-one
CID 20851364
1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione
CID 6617126
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
1-methyl-3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]quinoxalin-2-one
CID 46364973
2-(4-methyl-2,3-dioxoquinoxalin-1-yl)-N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 46357058
1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione
CID 50802539
3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one
CID 136914669
5,6-dimethyl-3-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]furo[2,3-d]pyrimidin-4-one
CID 53024087

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione?
The IUPAC name of 1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione (CID 50802548) is 1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione.
What is the SMILES notation for 1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione?
The canonical SMILES for 1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione is C=CCn1c(=O)c(=O)n(CC(=O)N2CCN(c3cccc(C)c3)C(C)C2)c2ccccc21.
What is the InChIKey of 1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione?
The InChIKey is LLFRTZOLBXXCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-4-12-28-21-10-5-6-11-22(21)29(25(32)24(28)31)17-23(30)26-13-14-27(19(3)16-26)20-9-7-8-18(2)15-20/h4-11,15,19H,1,12-14,16-17H2,2-3H3.
What are the key properties of 1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione?
1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione has a molecular weight of 432.52 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione is sourced from PubChem (CID 50802548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).