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

C24H30N4O4S — CID 95074465

IUPAC2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-benzyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN1C(=O)[C@H]2CCCCN2c2ccc(S(=O)(=O)N(C)C)cc21
InChIInChI=1S/C24H30N4O4S/c1-25(2)33(31,32)19-12-13-20-22(15-19)28(24(30)21-11-7-8-14-27(20)21)17-23(29)26(3)16-18-9-5-4-6-10-18/h4-6,9-10,12-13,15,21H,7-8,11,14,16-17H2,1-3H3/t21-/m1/s1
InChIKeyQEJBGIRVTDOCIK-OAQYLSRUSA-N
MW470.60 g/mol
LogP2.30
Rot. Bonds6

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

2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-benzyl-N-methylacetamide (PubChem CID 95074465) 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-benzyl-N-methylacetamide.

Molecular Properties

Compound Name2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-benzyl-N-methylacetamide
PubChem CID95074465
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-benzyl-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN1C(=O)[C@H]2CCCCN2c2ccc(S(=O)(=O)N(C)C)cc21
InChIInChI=1S/C24H30N4O4S/c1-25(2)33(31,32)19-12-13-20-22(15-19)28(24(30)21-11-7-8-14-27(20)21)17-23(29)26(3)16-18-9-5-4-6-10-18/h4-6,9-10,12-13,15,21H,7-8,11,14,16-17H2,1-3H3/t21-/m1/s1
InChIKeyQEJBGIRVTDOCIK-OAQYLSRUSA-N
XLogP2.30
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-phenylethyl)acetamide
CID 95074545
(6aS)-N,N-dimethyl-6-oxo-5-(2-oxo-2-piperidin-1-ylethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-sulfonamide
CID 93059818
2-[3-(diethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 53088490
(6aS)-5-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-sulfonamide
CID 95073224
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
2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(2R)-butan-2-yl]acetamide
CID 98747532
2-[3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(4-ethylphenyl)methyl]acetamide
CID 53088485
N-(3,5-dimethylphenyl)-2-[3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
CID 53088454
2-[3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 53088479
2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-fluorophenyl)acetamide
CID 95074514
2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 95074518
2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 95074524

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-benzyl-N-methylacetamide?
The IUPAC name of 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-benzyl-N-methylacetamide (CID 95074465) is 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-benzyl-N-methylacetamide.
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-benzyl-N-methylacetamide?
The canonical SMILES for 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-benzyl-N-methylacetamide is CN(Cc1ccccc1)C(=O)CN1C(=O)[C@H]2CCCCN2c2ccc(S(=O)(=O)N(C)C)cc21.
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-benzyl-N-methylacetamide?
The InChIKey is QEJBGIRVTDOCIK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-25(2)33(31,32)19-12-13-20-22(15-19)28(24(30)21-11-7-8-14-27(20)21)17-23(29)26(3)16-18-9-5-4-6-10-18/h4-6,9-10,12-13,15,21H,7-8,11,14,16-17H2,1-3H3/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-benzyl-N-methylacetamide?
2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-benzyl-N-methylacetamide has a molecular weight of 470.60 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 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-benzyl-N-methylacetamide is sourced from PubChem (CID 95074465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).