(4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

C15H22N2O — CID 124675892

IUPAC(4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESCOc1ccc(N2CCN[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C15H22N2O/c1-18-13-8-6-12(7-9-13)17-11-10-16-14-4-2-3-5-15(14)17/h6-9,14-16H,2-5,10-11H2,1H3/t14-,15+/m1/s1
InChIKeyBIRWFTVTFZUZCC-CABCVRRESA-N
MW246.35 g/mol
LogP2.42
Rot. Bonds2

About (4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

(4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (PubChem CID 124675892) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.

Molecular Properties

Compound Name(4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
PubChem CID124675892
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESCOc1ccc(N2CCN[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C15H22N2O/c1-18-13-8-6-12(7-9-13)17-11-10-16-14-4-2-3-5-15(14)17/h6-9,14-16H,2-5,10-11H2,1H3/t14-,15+/m1/s1
InChIKeyBIRWFTVTFZUZCC-CABCVRRESA-N
XLogP2.42
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline with MolForge

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Related Compounds

4-(4-methoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 102571347
(4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675903
(4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675905
(4aS,7aR)-4-(3,4,5-trimethoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676056
(4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675884
(4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676021
(4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676069
2-methoxy-6-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridine
CID 55214728
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride
CID 86586310
4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridine
CID 62274954
4-(2,5-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571301
1-[1-(4-methoxyphenyl)propan-2-yl]-2-pyrrolidin-2-ylpyrrolidine
CID 63270961

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The IUPAC name of (4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (CID 124675892) is (4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.
What is the SMILES notation for (4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The canonical SMILES for (4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is COc1ccc(N2CCN[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of (4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The InChIKey is BIRWFTVTFZUZCC-CABCVRRESA-N. The full InChI is InChI=1S/C15H22N2O/c1-18-13-8-6-12(7-9-13)17-11-10-16-14-4-2-3-5-15(14)17/h6-9,14-16H,2-5,10-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of (4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
(4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline has a molecular weight of 246.35 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is sourced from PubChem (CID 124675892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).