N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide

C26H32N4O4S — CID 53088523

About N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide

N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide (PubChem CID 53088523) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide
• PubChem CID: 53088523
• Molecular Formula: C26H32N4O4S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.21
• IUPAC Name: N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide
• SMILES: Cc1ccc(CNC(=O)CN2C(=O)C3CCCCN3c3ccc(S(=O)(=O)N4CCCC4)cc32)cc1
• InChI: InChI=1S/C26H32N4O4S/c1-19-7-9-20(10-8-19)17-27-25(31)18-30-24-16-21(35(33,34)28-13-4-5-14-28)11-12-22(24)29-15-3-2-6-23(29)26(30)32/h7-12,16,23H,2-6,13-15,17-18H2,1H3,(H,27,31)
• InChIKey: BQWKAAVHBUKACL-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide?

The IUPAC name of N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide (CID 53088523) is N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide.

What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide?

The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide is Cc1ccc(CNC(=O)CN2C(=O)C3CCCCN3c3ccc(S(=O)(=O)N4CCCC4)cc32)cc1.

What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide?

The InChIKey is BQWKAAVHBUKACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-19-7-9-20(10-8-19)17-27-25(31)18-30-24-16-21(35(33,34)28-13-4-5-14-28)11-12-22(24)29-15-3-2-6-23(29)26(30)32/h7-12,16,23H,2-6,13-15,17-18H2,1H3,(H,27,31).

What are the key properties of N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide?

N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide has a molecular weight of 496.63 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)methyl]-2-(6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl)acetamide is sourced from PubChem (CID 53088523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).