(4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol

C15H22N2O — CID 121312890

IUPAC(4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol
SMILESO[C@H]1CCC[C@@H]2[C@H]1NCCN2Cc1ccccc1
InChIInChI=1S/C15H22N2O/c18-14-8-4-7-13-15(14)16-9-10-17(13)11-12-5-2-1-3-6-12/h1-3,5-6,13-16,18H,4,7-11H2/t13-,14+,15-/m1/s1
InChIKeyXCMHURKRKIBTJW-QLFBSQMISA-N
MW246.35 g/mol
LogP1.37
Rot. Bonds2

About (4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol

(4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol (PubChem CID 121312890) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol.

Molecular Properties

Compound Name(4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol
PubChem CID121312890
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol
SMILESO[C@H]1CCC[C@@H]2[C@H]1NCCN2Cc1ccccc1
InChIInChI=1S/C15H22N2O/c18-14-8-4-7-13-15(14)16-9-10-17(13)11-12-5-2-1-3-6-12/h1-3,5-6,13-16,18H,4,7-11H2/t13-,14+,15-/m1/s1
InChIKeyXCMHURKRKIBTJW-QLFBSQMISA-N
XLogP1.37
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol with MolForge

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Related Compounds

4-benzyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline;pyrrolidine
CID 144745554
(2R)-1-benzyl-2-[(2R)-pyrrolidin-2-yl]piperidine
CID 124710332
(1S,7R)-2-benzyl-2,8-diazabicyclo[5.5.0]dodecane
CID 178143612
4-(1-benzylpyrrolidin-2-yl)piperidine
CID 82385405
(3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen
CID 178143543
1-benzyl-2-methoxypiperidin-3-ol
CID 70527191
1-benzyl-2-piperidin-3-ylpiperidine
CID 82380311
(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 161179572
2-(1-benzylpyrrolidin-2-yl)ethanol;ethane
CID 142002278
(4aR,7aR)-1-benzyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4-one
CID 7200726
[(2S,4R)-1-benzyl-2-cyclopropylpiperidin-4-yl]methanol
CID 176706114
(3aS,6R,6aS)-5-benzyl-6-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 178190155

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol?
The IUPAC name of (4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol (CID 121312890) is (4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol.
What is the SMILES notation for (4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol?
The canonical SMILES for (4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol is O[C@H]1CCC[C@@H]2[C@H]1NCCN2Cc1ccccc1.
What is the InChIKey of (4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol?
The InChIKey is XCMHURKRKIBTJW-QLFBSQMISA-N. The full InChI is InChI=1S/C15H22N2O/c18-14-8-4-7-13-15(14)16-9-10-17(13)11-12-5-2-1-3-6-12/h1-3,5-6,13-16,18H,4,7-11H2/t13-,14+,15-/m1/s1.
What are the key properties of (4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol?
(4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol has a molecular weight of 246.35 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol is sourced from PubChem (CID 121312890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).