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

About 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

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 (PubChem CID 95074552) has the molecular formula C23H33N5O5S and a molecular weight of 491.61 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-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name	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
PubChem CID	95074552
Molecular Formula	C23H33N5O5S
Molecular Weight	491.61 g/mol
Exact Mass	491.22
IUPAC Name	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
SMILES	CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCCN1CCCC1=O)C(=O)[C@@H]1CCCCN21
InChI	InChI=1S/C23H33N5O5S/c1-25(2)34(32,33)17-9-10-18-20(15-17)28(23(31)19-7-3-4-14-27(18)19)16-21(29)24-11-6-13-26-12-5-8-22(26)30/h9-10,15,19H,3-8,11-14,16H2,1-2H3,(H,24,29)/t19-/m0/s1
InChIKey	IHFFPJGCQHEMRW-IBGZPJMESA-N
XLogP	0.77
TPSA	110.34 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

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-[3-(2-oxopyrrolidin-1-yl)propyl]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-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (CID 95074552) is 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.

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-[3-(2-oxopyrrolidin-1-yl)propyl]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-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCCN1CCCC1=O)C(=O)[C@@H]1CCCCN21.

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-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

The InChIKey is IHFFPJGCQHEMRW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33N5O5S/c1-25(2)34(32,33)17-9-10-18-20(15-17)28(23(31)19-7-3-4-14-27(18)19)16-21(29)24-11-6-13-26-12-5-8-22(26)30/h9-10,15,19H,3-8,11-14,16H2,1-2H3,(H,24,29)/t19-/m0/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-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

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 has a molecular weight of 491.61 g/mol, XLogP of 0.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 95074552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).