3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline

C26H28N4O3 — CID 3895531

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline
SMILESCOc1cc(-c2nc3nc4ccccc4nc3n2CCC2=CCCCC2)cc(OC)c1OC
InChIInChI=1S/C26H28N4O3/c1-31-21-15-18(16-22(32-2)23(21)33-3)25-29-24-26(28-20-12-8-7-11-19(20)27-24)30(25)14-13-17-9-5-4-6-10-17/h7-9,11-12,15-16H,4-6,10,13-14H2,1-3H3
InChIKeyBZILCHRMLJAUJX-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.56
Rot. Bonds7

About 3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline

3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline (PubChem CID 3895531) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline
PubChem CID3895531
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline
SMILESCOc1cc(-c2nc3nc4ccccc4nc3n2CCC2=CCCCC2)cc(OC)c1OC
InChIInChI=1S/C26H28N4O3/c1-31-21-15-18(16-22(32-2)23(21)33-3)25-29-24-26(28-20-12-8-7-11-19(20)27-24)30(25)14-13-17-9-5-4-6-10-17/h7-9,11-12,15-16H,4-6,10,13-14H2,1-3H3
InChIKeyBZILCHRMLJAUJX-UHFFFAOYSA-N
XLogP5.56
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline (CID 3895531) is 3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline is COc1cc(-c2nc3nc4ccccc4nc3n2CCC2=CCCCC2)cc(OC)c1OC.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline?
The InChIKey is BZILCHRMLJAUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-31-21-15-18(16-22(32-2)23(21)33-3)25-29-24-26(28-20-12-8-7-11-19(20)27-24)30(25)14-13-17-9-5-4-6-10-17/h7-9,11-12,15-16H,4-6,10,13-14H2,1-3H3.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline?
3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline has a molecular weight of 444.54 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)imidazo[4,5-b]quinoxaline is sourced from PubChem (CID 3895531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).