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

C24H30N4O4S — CID 95074545

IUPAC2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-phenylethyl)acetamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCc1ccccc1)C(=O)[C@H]1CCCCN21
InChIInChI=1S/C24H30N4O4S/c1-26(2)33(31,32)19-11-12-20-22(16-19)28(24(30)21-10-6-7-15-27(20)21)17-23(29)25-14-13-18-8-4-3-5-9-18/h3-5,8-9,11-12,16,21H,6-7,10,13-15,17H2,1-2H3,(H,25,29)/t21-/m1/s1
InChIKeyXFZMQFQGHGIREC-OAQYLSRUSA-N
MW470.60 g/mol
LogP2.00
Rot. Bonds7

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

2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-phenylethyl)acetamide (PubChem CID 95074545) 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-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-phenylethyl)acetamide
PubChem CID95074545
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-(2-phenylethyl)acetamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCc1ccccc1)C(=O)[C@H]1CCCCN21
InChIInChI=1S/C24H30N4O4S/c1-26(2)33(31,32)19-11-12-20-22(16-19)28(24(30)21-10-6-7-15-27(20)21)17-23(29)25-14-13-18-8-4-3-5-9-18/h3-5,8-9,11-12,16,21H,6-7,10,13-15,17H2,1-2H3,(H,25,29)/t21-/m1/s1
InChIKeyXFZMQFQGHGIREC-OAQYLSRUSA-N
XLogP2.00
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(6aS)-N,N-dimethyl-6-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 92752084
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-[3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(4-ethylphenyl)methyl]acetamide
CID 53088485
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
2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 95074552
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-(diethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 95074634
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
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
(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-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(3-fluorophenyl)acetamide
CID 95074514

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-(2-phenylethyl)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-(2-phenylethyl)acetamide (CID 95074545) is 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-phenylethyl)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-(2-phenylethyl)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-(2-phenylethyl)acetamide is CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCc1ccccc1)C(=O)[C@H]1CCCCN21.
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-(2-phenylethyl)acetamide?
The InChIKey is XFZMQFQGHGIREC-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-26(2)33(31,32)19-11-12-20-22(16-19)28(24(30)21-10-6-7-15-27(20)21)17-23(29)25-14-13-18-8-4-3-5-9-18/h3-5,8-9,11-12,16,21H,6-7,10,13-15,17H2,1-2H3,(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-(2-phenylethyl)acetamide?
2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 470.60 g/mol, XLogP of 2.00, 7 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-(2-phenylethyl)acetamide is sourced from PubChem (CID 95074545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).