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

C26H32N4O4S — CID 93059858

About 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

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 (PubChem CID 93059858) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 93059858
• Molecular Formula: C26H32N4O4S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.21
• IUPAC Name: 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
• SMILES: Cc1ccc(NC(=O)CN2C(=O)[C@@H]3CCCCN3c3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1
• InChI: InChI=1S/C26H32N4O4S/c1-19-8-10-20(11-9-19)27-25(31)18-30-24-17-21(35(33,34)28-14-4-2-5-15-28)12-13-22(24)29-16-6-3-7-23(29)26(30)32/h8-13,17,23H,2-7,14-16,18H2,1H3,(H,27,31)/t23-/m0/s1
• InChIKey: VBJGVWNIHZSMJR-QHCPKHFHSA-N
• XLogP: 3.51
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(NC(=O)CN2C(=O)[C@@H]3CCCCN3c3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1.

What is the InChIKey of 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?

The InChIKey is VBJGVWNIHZSMJR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-19-8-10-20(11-9-19)27-25(31)18-30-24-17-21(35(33,34)28-14-4-2-5-15-28)12-13-22(24)29-16-6-3-7-23(29)26(30)32/h8-13,17,23H,2-7,14-16,18H2,1H3,(H,27,31)/t23-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 496.63 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 93059858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).