2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide

C24H30N4O4S — CID 95074543

About 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide

2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 95074543) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide
• PubChem CID: 95074543
• Molecular Formula: C24H30N4O4S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.20
• IUPAC Name: 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide
• SMILES: Cc1cccc(CNC(=O)CN2C(=O)[C@H]3CCCCN3c3ccc(S(=O)(=O)N(C)C)cc32)c1
• InChI: InChI=1S/C24H30N4O4S/c1-17-7-6-8-18(13-17)15-25-23(29)16-28-22-14-19(33(31,32)26(2)3)10-11-20(22)27-12-5-4-9-21(27)24(28)30/h6-8,10-11,13-14,21H,4-5,9,12,15-16H2,1-3H3,(H,25,29)/t21-/m1/s1
• InChIKey: LVUNJVOONFEPEH-OAQYLSRUSA-N
• XLogP: 2.27
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide?

The IUPAC name of 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide (CID 95074543) is 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide?

The canonical SMILES for 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide is Cc1cccc(CNC(=O)CN2C(=O)[C@H]3CCCCN3c3ccc(S(=O)(=O)N(C)C)cc32)c1.

What is the InChIKey of 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide?

The InChIKey is LVUNJVOONFEPEH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-17-7-6-8-18(13-17)15-25-23(29)16-28-22-14-19(33(31,32)26(2)3)10-11-20(22)27-12-5-4-9-21(27)24(28)30/h6-8,10-11,13-14,21H,4-5,9,12,15-16H2,1-3H3,(H,25,29)/t21-/m1/s1.

What are the key properties of 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide?

2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 470.60 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 95074543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).