(2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline

C15H23N3 — CID 46850022

IUPAC(2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline
SMILESCC(C)C[C@H]1CN2c3ccccc3NC[C@H]2CN1
InChIInChI=1S/C15H23N3/c1-11(2)7-12-10-18-13(8-16-12)9-17-14-5-3-4-6-15(14)18/h3-6,11-13,16-17H,7-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyYZWXBWQUKDBKSB-QWHCGFSZSA-N
MW245.37 g/mol
LogP2.31
Rot. Bonds2

About (2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline

(2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline (PubChem CID 46850022) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is (2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline.

Molecular Properties

Compound Name(2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline
PubChem CID46850022
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name(2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline
SMILESCC(C)C[C@H]1CN2c3ccccc3NC[C@H]2CN1
InChIInChI=1S/C15H23N3/c1-11(2)7-12-10-18-13(8-16-12)9-17-14-5-3-4-6-15(14)18/h3-6,11-13,16-17H,7-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyYZWXBWQUKDBKSB-QWHCGFSZSA-N
XLogP2.31
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-(2-methylpropyl)-1-(2-methylsulfanylphenyl)piperazine
CID 107646391
2-ethyl-1-(2-methoxyphenyl)-5-(2-methylpropyl)piperazine
CID 64932153
(2R,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol
CID 45115777
(2S,3aR)-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxalin-2-ol
CID 45115776
1-(3-fluoro-2-methylphenyl)-2-methyl-5-(2-methylpropyl)piperazine
CID 64946904
1-(3-bromo-2-methylphenyl)-5-(2-methylpropyl)-2-propan-2-ylpiperazine
CID 107639844
1-(3-chloro-2-fluorophenyl)-2-methyl-5-(2-methylpropyl)piperazine
CID 64935877
1-(3-chloro-2-methylphenyl)-2-ethyl-5-(2-methylpropyl)piperazine
CID 64936226
2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline;dihydrochloride
CID 142652132
1-(2,6-dibromophenyl)-2-methyl-5-(2-methylpropyl)piperazine
CID 107603846
1-(2,6-dibromophenyl)-2-ethyl-5-(2-methylpropyl)piperazine
CID 107603860
2-ethyl-5-(2-methylpropyl)-1-(4-methyl-3-pyridinyl)piperazine
CID 64941203

Frequently Asked Questions

What is the IUPAC name of (2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline?
The IUPAC name of (2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline (CID 46850022) is (2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline.
What is the SMILES notation for (2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline?
The canonical SMILES for (2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline is CC(C)C[C@H]1CN2c3ccccc3NC[C@H]2CN1.
What is the InChIKey of (2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline?
The InChIKey is YZWXBWQUKDBKSB-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H23N3/c1-11(2)7-12-10-18-13(8-16-12)9-17-14-5-3-4-6-15(14)18/h3-6,11-13,16-17H,7-10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline?
(2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline has a molecular weight of 245.37 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR)-2-(2-methylpropyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline is sourced from PubChem (CID 46850022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).