1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione

C25H28N4O3 — CID 50817013

IUPAC1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)N3CCN(CC)CC3)cc2)c2ccccc21
InChIInChI=1S/C25H28N4O3/c1-3-13-28-21-7-5-6-8-22(21)29(25(32)24(28)31)18-19-9-11-20(12-10-19)23(30)27-16-14-26(4-2)15-17-27/h3,5-12H,1,4,13-18H2,2H3
InChIKeyTYZXGSOSJYKVJH-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.18
Rot. Bonds6

About 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione

1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione (PubChem CID 50817013) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione.

Molecular Properties

Compound Name1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione
PubChem CID50817013
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione
SMILESC=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)N3CCN(CC)CC3)cc2)c2ccccc21
InChIInChI=1S/C25H28N4O3/c1-3-13-28-21-7-5-6-8-22(21)29(25(32)24(28)31)18-19-9-11-20(12-10-19)23(30)27-16-14-26(4-2)15-17-27/h3,5-12H,1,4,13-18H2,2H3
InChIKeyTYZXGSOSJYKVJH-UHFFFAOYSA-N
XLogP2.18
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.18
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'}

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Related Compounds

1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-4-carboxamide
CID 50815816
1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione
CID 46375719
ethyl (3S)-1-[4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 92895120
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50817147
1-methyl-4-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]quinoxaline-2,3-dione
CID 50815650
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 50815603
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-(3-propylsulfanylpropyl)benzamide
CID 46259566
N-[3-(diethylamino)propyl]-4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]benzamide
CID 46259571
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 50817079
[4-(2,3-dihydroindol-1-ylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 46762925
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 46043505
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 50817177

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione?
The IUPAC name of 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione (CID 50817013) is 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione.
What is the SMILES notation for 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione?
The canonical SMILES for 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione is C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)N3CCN(CC)CC3)cc2)c2ccccc21.
What is the InChIKey of 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione?
The InChIKey is TYZXGSOSJYKVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-3-13-28-21-7-5-6-8-22(21)29(25(32)24(28)31)18-19-9-11-20(12-10-19)23(30)27-16-14-26(4-2)15-17-27/h3,5-12H,1,4,13-18H2,2H3.
What are the key properties of 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione?
1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione has a molecular weight of 432.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-4-prop-2-enylquinoxaline-2,3-dione is sourced from PubChem (CID 50817013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).