5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline

C24H33IN2O — CID 139420060

IUPAC5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline
SMILESCC1CCCCCCC(c2cc(OC3CCC(I)CC3)c3nccnc3c2)C1
InChIInChI=1S/C24H33IN2O/c1-17-6-4-2-3-5-7-18(14-17)19-15-22-24(27-13-12-26-22)23(16-19)28-21-10-8-20(25)9-11-21/h12-13,15-18,20-21H,2-11,14H2,1H3
InChIKeyBESFIHABHJICPA-UHFFFAOYSA-N
MW492.45 g/mol
LogP7.22
Rot. Bonds3

About 5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline

5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline (PubChem CID 139420060) has the molecular formula C24H33IN2O and a molecular weight of 492.45 g/mol. Its IUPAC name is 5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline.

Molecular Properties

Compound Name5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline
PubChem CID139420060
Molecular FormulaC24H33IN2O
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC Name5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline
SMILESCC1CCCCCCC(c2cc(OC3CCC(I)CC3)c3nccnc3c2)C1
InChIInChI=1S/C24H33IN2O/c1-17-6-4-2-3-5-7-18(14-17)19-15-22-24(27-13-12-26-22)23(16-19)28-21-10-8-20(25)9-11-21/h12-13,15-18,20-21H,2-11,14H2,1H3
InChIKeyBESFIHABHJICPA-UHFFFAOYSA-N
XLogP7.22
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline?
The IUPAC name of 5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline (CID 139420060) is 5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline.
What is the SMILES notation for 5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline?
The canonical SMILES for 5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline is CC1CCCCCCC(c2cc(OC3CCC(I)CC3)c3nccnc3c2)C1.
What is the InChIKey of 5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline?
The InChIKey is BESFIHABHJICPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33IN2O/c1-17-6-4-2-3-5-7-18(14-17)19-15-22-24(27-13-12-26-22)23(16-19)28-21-10-8-20(25)9-11-21/h12-13,15-18,20-21H,2-11,14H2,1H3.
What are the key properties of 5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline?
5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline has a molecular weight of 492.45 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline is sourced from PubChem (CID 139420060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).