[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate

C24H33N3O4 — CID 55420742

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
SMILESCCCCn1c(=O)c(CCC(=O)OC(C)C(=O)N2CCCCCC2)nc2ccccc21
InChIInChI=1S/C24H33N3O4/c1-3-4-17-27-21-12-8-7-11-19(21)25-20(24(27)30)13-14-22(28)31-18(2)23(29)26-15-9-5-6-10-16-26/h7-8,11-12,18H,3-6,9-10,13-17H2,1-2H3
InChIKeyXTOAQLHYSCOESF-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.46
Rot. Bonds8

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate (PubChem CID 55420742) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
PubChem CID55420742
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
SMILESCCCCn1c(=O)c(CCC(=O)OC(C)C(=O)N2CCCCCC2)nc2ccccc21
InChIInChI=1S/C24H33N3O4/c1-3-4-17-27-21-12-8-7-11-19(21)25-20(24(27)30)13-14-22(28)31-18(2)23(29)26-15-9-5-6-10-16-26/h7-8,11-12,18H,3-6,9-10,13-17H2,1-2H3
InChIKeyXTOAQLHYSCOESF-UHFFFAOYSA-N
XLogP3.46
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 7637785
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-(4-benzyl-7-chloro-3-oxoquinoxalin-2-yl)propanoate
CID 3720581
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 24526344
3-(4-butyl-3-oxoquinoxalin-2-yl)propanoic acid
CID 2432558
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 7637836
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 55308567
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 16610750
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate
CID 55307216
[2-(4-fluorophenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 7637882
[2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 55308579
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate
CID 51465991
ethyl 4-[[2-[3-(4-butyl-3-oxoquinoxalin-2-yl)propanoyloxy]acetyl]amino]butanoate
CID 55308605

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate (CID 55420742) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate is CCCCn1c(=O)c(CCC(=O)OC(C)C(=O)N2CCCCCC2)nc2ccccc21.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
The InChIKey is XTOAQLHYSCOESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-3-4-17-27-21-12-8-7-11-19(21)25-20(24(27)30)13-14-22(28)31-18(2)23(29)26-15-9-5-6-10-16-26/h7-8,11-12,18H,3-6,9-10,13-17H2,1-2H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate has a molecular weight of 427.55 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate is sourced from PubChem (CID 55420742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).