1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one

C29H31Cl3N6O2 — CID 166347081

IUPAC1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one
SMILESCCCCn1c(=O)c(CCC(=O)N2CCC(c3cn(-c4cc(Cl)c(Cl)cc4Cl)nn3)CC2C)nc2ccccc21
InChIInChI=1S/C29H31Cl3N6O2/c1-3-4-12-37-26-8-6-5-7-23(26)33-24(29(37)40)9-10-28(39)36-13-11-19(14-18(36)2)25-17-38(35-34-25)27-16-21(31)20(30)15-22(27)32/h5-8,15-19H,3-4,9-14H2,1-2H3
InChIKeyRQYXPIUKILQOFG-UHFFFAOYSA-N
MW601.97 g/mol
LogP6.46
Rot. Bonds8

About 1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one

1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one (PubChem CID 166347081) has the molecular formula C29H31Cl3N6O2 and a molecular weight of 601.97 g/mol. Its IUPAC name is 1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one.

Molecular Properties

Compound Name1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one
PubChem CID166347081
Molecular FormulaC29H31Cl3N6O2
Molecular Weight601.97 g/mol
Exact Mass600.16
IUPAC Name1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one
SMILESCCCCn1c(=O)c(CCC(=O)N2CCC(c3cn(-c4cc(Cl)c(Cl)cc4Cl)nn3)CC2C)nc2ccccc21
InChIInChI=1S/C29H31Cl3N6O2/c1-3-4-12-37-26-8-6-5-7-23(26)33-24(29(37)40)9-10-28(39)36-13-11-19(14-18(36)2)25-17-38(35-34-25)27-16-21(31)20(30)15-22(27)32/h5-8,15-19H,3-4,9-14H2,1-2H3
InChIKeyRQYXPIUKILQOFG-UHFFFAOYSA-N
XLogP6.46
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.97
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one 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

3-(4-butyl-3-oxoquinoxalin-2-yl)propanoic acid
CID 2432558
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 55308567
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 2557186
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 16610750
[2-(4-fluorophenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 7637882
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 7637836
ethyl 4-[[2-[3-(4-butyl-3-oxoquinoxalin-2-yl)propanoyloxy]acetyl]amino]butanoate
CID 55308605
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 55420742
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 46606953
[2-(4-ethylphenyl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 55308579
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 2414714
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-butyl-3-oxoquinoxalin-2-yl)propanoate
CID 7637785

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one?
The IUPAC name of 1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one (CID 166347081) is 1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one.
What is the SMILES notation for 1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one?
The canonical SMILES for 1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one is CCCCn1c(=O)c(CCC(=O)N2CCC(c3cn(-c4cc(Cl)c(Cl)cc4Cl)nn3)CC2C)nc2ccccc21.
What is the InChIKey of 1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one?
The InChIKey is RQYXPIUKILQOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl3N6O2/c1-3-4-12-37-26-8-6-5-7-23(26)33-24(29(37)40)9-10-28(39)36-13-11-19(14-18(36)2)25-17-38(35-34-25)27-16-21(31)20(30)15-22(27)32/h5-8,15-19H,3-4,9-14H2,1-2H3.
What are the key properties of 1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one?
1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one has a molecular weight of 601.97 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-[2-methyl-4-[1-(2,4,5-trichlorophenyl)triazol-4-yl]piperidin-1-yl]-3-oxopropyl]quinoxalin-2-one is sourced from PubChem (CID 166347081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).