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

C19H23N3 — CID 46849461

IUPAC(2S,4aR,5S)-2-benzyl-5-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline
SMILESC[C@@H]1Nc2ccccc2N2C[C@H](Cc3ccccc3)NC[C@H]12
InChIInChI=1S/C19H23N3/c1-14-19-12-20-16(11-15-7-3-2-4-8-15)13-22(19)18-10-6-5-9-17(18)21-14/h2-10,14,16,19-21H,11-13H2,1H3/t14-,16-,19+/m0/s1
InChIKeyYNJWFGIISFQESM-URLQWDBASA-N
MW293.41 g/mol
LogP2.89
Rot. Bonds2

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

(2S,4aR,5S)-2-benzyl-5-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline (PubChem CID 46849461) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2S,4aR,5S)-2-benzyl-5-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline.

Molecular Properties

Compound Name(2S,4aR,5S)-2-benzyl-5-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline
PubChem CID46849461
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name(2S,4aR,5S)-2-benzyl-5-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline
SMILESC[C@@H]1Nc2ccccc2N2C[C@H](Cc3ccccc3)NC[C@H]12
InChIInChI=1S/C19H23N3/c1-14-19-12-20-16(11-15-7-3-2-4-8-15)13-22(19)18-10-6-5-9-17(18)21-14/h2-10,14,16,19-21H,11-13H2,1H3/t14-,16-,19+/m0/s1
InChIKeyYNJWFGIISFQESM-URLQWDBASA-N
XLogP2.89
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,5S)-2-benzyl-5-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline?
The IUPAC name of (2S,4aR,5S)-2-benzyl-5-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline (CID 46849461) is (2S,4aR,5S)-2-benzyl-5-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline.
What is the SMILES notation for (2S,4aR,5S)-2-benzyl-5-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline?
The canonical SMILES for (2S,4aR,5S)-2-benzyl-5-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline is C[C@@H]1Nc2ccccc2N2C[C@H](Cc3ccccc3)NC[C@H]12.
What is the InChIKey of (2S,4aR,5S)-2-benzyl-5-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline?
The InChIKey is YNJWFGIISFQESM-URLQWDBASA-N. The full InChI is InChI=1S/C19H23N3/c1-14-19-12-20-16(11-15-7-3-2-4-8-15)13-22(19)18-10-6-5-9-17(18)21-14/h2-10,14,16,19-21H,11-13H2,1H3/t14-,16-,19+/m0/s1.
What are the key properties of (2S,4aR,5S)-2-benzyl-5-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline?
(2S,4aR,5S)-2-benzyl-5-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline has a molecular weight of 293.41 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5S)-2-benzyl-5-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline is sourced from PubChem (CID 46849461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).