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

C20H30N4O4S — CID 98747532

IUPAC2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(2R)-butan-2-yl]acetamide
SMILESCC[C@@H](C)NC(=O)CN1C(=O)[C@@H]2CCCCN2c2ccc(S(=O)(=O)N(C)C)cc21
InChIInChI=1S/C20H30N4O4S/c1-5-14(2)21-19(25)13-24-18-12-15(29(27,28)22(3)4)9-10-16(18)23-11-7-6-8-17(23)20(24)26/h9-10,12,14,17H,5-8,11,13H2,1-4H3,(H,21,25)/t14-,17+/m1/s1
InChIKeyNQBPMEUCQLRVME-PBHICJAKSA-N
MW422.55 g/mol
LogP1.56
Rot. Bonds6

About 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

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 (PubChem CID 98747532) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(2R)-butan-2-yl]acetamide
PubChem CID98747532
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name2-[(6aS)-3-(dimethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-[(2R)-butan-2-yl]acetamide
SMILESCC[C@@H](C)NC(=O)CN1C(=O)[C@@H]2CCCCN2c2ccc(S(=O)(=O)N(C)C)cc21
InChIInChI=1S/C20H30N4O4S/c1-5-14(2)21-19(25)13-24-18-12-15(29(27,28)22(3)4)9-10-16(18)23-11-7-6-8-17(23)20(24)26/h9-10,12,14,17H,5-8,11,13H2,1-4H3,(H,21,25)/t14-,17+/m1/s1
InChIKeyNQBPMEUCQLRVME-PBHICJAKSA-N
XLogP1.56
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.56
H-Bond Donors ≤ 51
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-(4-propan-2-ylphenyl)acetamide
CID 95074569
5-[2-(butan-2-ylamino)-2-oxoethyl]-N,N-dimethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 46353542
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
(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
2-(6-oxo-3-piperidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)-N-propan-2-ylacetamide
CID 53008387
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-(4-ethoxyphenyl)acetamide
CID 95074524
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](C)NC(=O)CN1C(=O)[C@@H]2CCCCN2c2ccc(S(=O)(=O)N(C)C)cc21.
What is the InChIKey of 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?
The InChIKey is NQBPMEUCQLRVME-PBHICJAKSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-5-14(2)21-19(25)13-24-18-12-15(29(27,28)22(3)4)9-10-16(18)23-11-7-6-8-17(23)20(24)26/h9-10,12,14,17H,5-8,11,13H2,1-4H3,(H,21,25)/t14-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 422.55 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98747532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).