(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

C22H31N5O5S — CID 95073224

IUPAC(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
SMILESCC(=O)N1CCN(C(=O)CN2C(=O)[C@@H]3CCCCN3c3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIInChI=1S/C22H31N5O5S/c1-16(28)24-10-12-25(13-11-24)21(29)15-27-20-14-17(33(31,32)23(2)3)7-8-18(20)26-9-5-4-6-19(26)22(27)30/h7-8,14,19H,4-6,9-13,15H2,1-3H3/t19-/m0/s1
InChIKeyXOLQTZIREARLJK-IBGZPJMESA-N
MW477.59 g/mol
LogP0.33
Rot. Bonds4

About (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

(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 (PubChem CID 95073224) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95073224
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC Name(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
SMILESCC(=O)N1CCN(C(=O)CN2C(=O)[C@@H]3CCCCN3c3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIInChI=1S/C22H31N5O5S/c1-16(28)24-10-12-25(13-11-24)21(29)15-27-20-14-17(33(31,32)23(2)3)7-8-18(20)26-9-5-4-6-19(26)22(27)30/h7-8,14,19H,4-6,9-13,15H2,1-3H3/t19-/m0/s1
InChIKeyXOLQTZIREARLJK-IBGZPJMESA-N
XLogP0.33
TPSA101.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(6aR)-N,N-diethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-sulfonamide
CID 95074619
(6aS)-N,N-diethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-sulfonamide
CID 95074620
(6aS)-5-(2-oxo-2-piperidin-1-ylethyl)-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-6-one
CID 93059828
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
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-[(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-[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-(2-phenylethyl)acetamide
CID 95074545
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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCN(C(=O)CN2C(=O)[C@@H]3CCCCN3c3ccc(S(=O)(=O)N(C)C)cc32)CC1.
What is the InChIKey of (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?
The InChIKey is XOLQTZIREARLJK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-16(28)24-10-12-25(13-11-24)21(29)15-27-20-14-17(33(31,32)23(2)3)7-8-18(20)26-9-5-4-6-19(26)22(27)30/h7-8,14,19H,4-6,9-13,15H2,1-3H3/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.59 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95073224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).