(2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline

C15H22N2O — CID 51654739

IUPAC(2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
SMILESCOc1ccc([C@H]2CN[C@H]3CCCC[C@@H]3N2)cc1
InChIInChI=1S/C15H22N2O/c1-18-12-8-6-11(7-9-12)15-10-16-13-4-2-3-5-14(13)17-15/h6-9,13-17H,2-5,10H2,1H3/t13-,14-,15+/m0/s1
InChIKeyULTNYLBOBQQJAL-SOUVJXGZSA-N
MW246.35 g/mol
LogP2.24
Rot. Bonds2

About (2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline

(2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline (PubChem CID 51654739) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline.

Molecular Properties

Compound Name(2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
PubChem CID51654739
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
SMILESCOc1ccc([C@H]2CN[C@H]3CCCC[C@@H]3N2)cc1
InChIInChI=1S/C15H22N2O/c1-18-12-8-6-11(7-9-12)15-10-16-13-4-2-3-5-14(13)17-15/h6-9,13-17H,2-5,10H2,1H3/t13-,14-,15+/m0/s1
InChIKeyULTNYLBOBQQJAL-SOUVJXGZSA-N
XLogP2.24
TPSA33.29 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 ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
The IUPAC name of (2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline (CID 51654739) is (2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline.
What is the SMILES notation for (2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
The canonical SMILES for (2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline is COc1ccc([C@H]2CN[C@H]3CCCC[C@@H]3N2)cc1.
What is the InChIKey of (2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
The InChIKey is ULTNYLBOBQQJAL-SOUVJXGZSA-N. The full InChI is InChI=1S/C15H22N2O/c1-18-12-8-6-11(7-9-12)15-10-16-13-4-2-3-5-14(13)17-15/h6-9,13-17H,2-5,10H2,1H3/t13-,14-,15+/m0/s1.
What are the key properties of (2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline?
(2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline has a molecular weight of 246.35 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,8aS)-2-(4-methoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline is sourced from PubChem (CID 51654739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).