(2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol

C30H38F3N3O5S — CID 155021337

About (2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol

(2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol (PubChem CID 155021337) has the molecular formula C30H38F3N3O5S and a molecular weight of 609.71 g/mol. Its IUPAC name is (2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol
• PubChem CID: 155021337
• Molecular Formula: C30H38F3N3O5S
• Molecular Weight: 609.71 g/mol
• Exact Mass: 609.25
• IUPAC Name: (2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol
• SMILES: CC1(C)C=C(c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@@H]2CN(C[C@H](O)CO)CCN32)CC(C)(C)O1
• InChI: InChI=1S/C30H38F3N3O5S/c1-28(2)14-21(15-29(3,4)41-28)20-8-9-26-27(12-20)36(17-23-16-34(10-11-35(23)26)18-24(38)19-37)42(39,40)25-7-5-6-22(13-25)30(31,32)33/h5-9,12-14,23-24,37-38H,10-11,15-19H2,1-4H3/t23-,24-/m0/s1
• InChIKey: UPHAZCNRZBOOKC-ZEQRLZLVSA-N
• XLogP: 4.12
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.71
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol?

The IUPAC name of (2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol (CID 155021337) is (2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol?

The canonical SMILES for (2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol is CC1(C)C=C(c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@@H]2CN(C[C@H](O)CO)CCN32)CC(C)(C)O1.

What is the InChIKey of (2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol?

The InChIKey is UPHAZCNRZBOOKC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H38F3N3O5S/c1-28(2)14-21(15-29(3,4)41-28)20-8-9-26-27(12-20)36(17-23-16-34(10-11-35(23)26)18-24(38)19-37)42(39,40)25-7-5-6-22(13-25)30(31,32)33/h5-9,12-14,23-24,37-38H,10-11,15-19H2,1-4H3/t23-,24-/m0/s1.

What are the key properties of (2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol?

(2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol has a molecular weight of 609.71 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol is sourced from PubChem (CID 155021337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).