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

C17H26N2O — CID 124675884

IUPAC(4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESCOc1ccc(CCN2CCN[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C17H26N2O/c1-20-15-8-6-14(7-9-15)10-12-19-13-11-18-16-4-2-3-5-17(16)19/h6-9,16-18H,2-5,10-13H2,1H3/t16-,17+/m1/s1
InChIKeyJXGRNVWDZAPPFU-SJORKVTESA-N
MW274.41 g/mol
LogP2.45
Rot. Bonds4

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

(4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (PubChem CID 124675884) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.

Molecular Properties

Compound Name(4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
PubChem CID124675884
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESCOc1ccc(CCN2CCN[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C17H26N2O/c1-20-15-8-6-14(7-9-15)10-12-19-13-11-18-16-4-2-3-5-17(16)19/h6-9,16-18H,2-5,10-13H2,1H3/t16-,17+/m1/s1
InChIKeyJXGRNVWDZAPPFU-SJORKVTESA-N
XLogP2.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The IUPAC name of (4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (CID 124675884) is (4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.
What is the SMILES notation for (4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The canonical SMILES for (4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is COc1ccc(CCN2CCN[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of (4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The InChIKey is JXGRNVWDZAPPFU-SJORKVTESA-N. The full InChI is InChI=1S/C17H26N2O/c1-20-15-8-6-14(7-9-15)10-12-19-13-11-18-16-4-2-3-5-17(16)19/h6-9,16-18H,2-5,10-13H2,1H3/t16-,17+/m1/s1.
What are the key properties of (4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
(4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline has a molecular weight of 274.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-[2-(4-methoxyphenyl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is sourced from PubChem (CID 124675884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).