2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide

C25H32N4O4S — CID 95074569

IUPAC2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CN2C(=O)[C@H]3CCCCN3c3ccc(S(=O)(=O)N(C)C)cc32)cc1
InChIInChI=1S/C25H32N4O4S/c1-17(2)18-8-10-19(11-9-18)26-24(30)16-29-23-15-20(34(32,33)27(3)4)12-13-21(23)28-14-6-5-7-22(28)25(29)31/h8-13,15,17,22H,5-7,14,16H2,1-4H3,(H,26,30)/t22-/m1/s1
InChIKeyBUPWYRSSYUCKGA-JOCHJYFZSA-N
MW484.62 g/mol
LogP3.40
Rot. Bonds6

About 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 95074569) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 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-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID95074569
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CN2C(=O)[C@H]3CCCCN3c3ccc(S(=O)(=O)N(C)C)cc32)cc1
InChIInChI=1S/C25H32N4O4S/c1-17(2)18-8-10-19(11-9-18)26-24(30)16-29-23-15-20(34(32,33)27(3)4)12-13-21(23)28-14-6-5-7-22(28)25(29)31/h8-13,15,17,22H,5-7,14,16H2,1-4H3,(H,26,30)/t22-/m1/s1
InChIKeyBUPWYRSSYUCKGA-JOCHJYFZSA-N
XLogP3.40
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 95074524
N-(1,3-benzodioxol-5-yl)-2-[3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
CID 53088460
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-[(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-[(6aR)-6-oxo-3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 93060175
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-piperidin-1-ylethyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-sulfonamide
CID 93059818
2-[(6aS)-6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-methylphenyl)acetamide
CID 93059858
2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 93069568
2-[7-(diethylsulfamoyl)-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 20940633
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

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-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)acetamide (CID 95074569) is 2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)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-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CN2C(=O)[C@H]3CCCCN3c3ccc(S(=O)(=O)N(C)C)cc32)cc1.
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-(4-propan-2-ylphenyl)acetamide?
The InChIKey is BUPWYRSSYUCKGA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-17(2)18-8-10-19(11-9-18)26-24(30)16-29-23-15-20(34(32,33)27(3)4)12-13-21(23)28-14-6-5-7-22(28)25(29)31/h8-13,15,17,22H,5-7,14,16H2,1-4H3,(H,26,30)/t22-/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-(4-propan-2-ylphenyl)acetamide?
2-[(6aR)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 484.62 g/mol, XLogP of 3.40, 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-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 95074569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).