(4aS)-6-(3-methylphenyl)sulfonyl-3-(oxetan-3-yl)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline

C30H39N3O4S — CID 163827085

About (4aS)-6-(3-methylphenyl)sulfonyl-3-(oxetan-3-yl)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline

(4aS)-6-(3-methylphenyl)sulfonyl-3-(oxetan-3-yl)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline (PubChem CID 163827085) has the molecular formula C30H39N3O4S and a molecular weight of 537.73 g/mol. Its IUPAC name is (4aS)-6-(3-methylphenyl)sulfonyl-3-(oxetan-3-yl)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline.

Molecular Properties

• Compound Name: (4aS)-6-(3-methylphenyl)sulfonyl-3-(oxetan-3-yl)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline
• PubChem CID: 163827085
• Molecular Formula: C30H39N3O4S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.27
• IUPAC Name: (4aS)-6-(3-methylphenyl)sulfonyl-3-(oxetan-3-yl)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@@H]3CN(C4COC4)CCN3c3ccc(C4=CC(C)(C)OC(C)(C)C4)cc32)c1
• InChI: InChI=1S/C30H39N3O4S/c1-21-7-6-8-26(13-21)38(34,35)33-18-24-17-31(25-19-36-20-25)11-12-32(24)27-10-9-22(14-28(27)33)23-15-29(2,3)37-30(4,5)16-23/h6-10,13-15,24-25H,11-12,16-20H2,1-5H3/t24-/m0/s1
• InChIKey: XVCVMSWSQGZRLT-DEOSSOPVSA-N
• XLogP: 4.45
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS)-6-(3-methylphenyl)sulfonyl-3-(oxetan-3-yl)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline?

The IUPAC name of (4aS)-6-(3-methylphenyl)sulfonyl-3-(oxetan-3-yl)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline (CID 163827085) is (4aS)-6-(3-methylphenyl)sulfonyl-3-(oxetan-3-yl)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline.

What is the SMILES notation for (4aS)-6-(3-methylphenyl)sulfonyl-3-(oxetan-3-yl)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline?

The canonical SMILES for (4aS)-6-(3-methylphenyl)sulfonyl-3-(oxetan-3-yl)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline is Cc1cccc(S(=O)(=O)N2C[C@@H]3CN(C4COC4)CCN3c3ccc(C4=CC(C)(C)OC(C)(C)C4)cc32)c1.

What is the InChIKey of (4aS)-6-(3-methylphenyl)sulfonyl-3-(oxetan-3-yl)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline?

The InChIKey is XVCVMSWSQGZRLT-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H39N3O4S/c1-21-7-6-8-26(13-21)38(34,35)33-18-24-17-31(25-19-36-20-25)11-12-32(24)27-10-9-22(14-28(27)33)23-15-29(2,3)37-30(4,5)16-23/h6-10,13-15,24-25H,11-12,16-20H2,1-5H3/t24-/m0/s1.

What are the key properties of (4aS)-6-(3-methylphenyl)sulfonyl-3-(oxetan-3-yl)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline?

(4aS)-6-(3-methylphenyl)sulfonyl-3-(oxetan-3-yl)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline has a molecular weight of 537.73 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS)-6-(3-methylphenyl)sulfonyl-3-(oxetan-3-yl)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline is sourced from PubChem (CID 163827085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).