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

C24H35N5O4S — CID 95074726

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

2-[(6aS)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 95074726) has the molecular formula C24H35N5O4S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[(6aS)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(6aS)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
• PubChem CID: 95074726
• Molecular Formula: C24H35N5O4S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.24
• IUPAC Name: 2-[(6aS)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
• SMILES: O=C(CN1C(=O)[C@@H]2CCCCN2c2ccc(S(=O)(=O)N3CCCC3)cc21)NCCN1CCCC1
• InChI: InChI=1S/C24H35N5O4S/c30-23(25-10-16-26-11-3-4-12-26)18-29-22-17-19(34(32,33)27-13-5-6-14-27)8-9-20(22)28-15-2-1-7-21(28)24(29)31/h8-9,17,21H,1-7,10-16,18H2,(H,25,30)/t21-/m0/s1
• InChIKey: XEDJCIIDQWWZTJ-NRFANRHFSA-N
• XLogP: 1.39
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(6aS)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 95074726) is 2-[(6aS)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide.

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

The canonical SMILES for 2-[(6aS)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(CN1C(=O)[C@@H]2CCCCN2c2ccc(S(=O)(=O)N3CCCC3)cc21)NCCN1CCCC1.

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

The InChIKey is XEDJCIIDQWWZTJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H35N5O4S/c30-23(25-10-16-26-11-3-4-12-26)18-29-22-17-19(34(32,33)27-13-5-6-14-27)8-9-20(22)28-15-2-1-7-21(28)24(29)31/h8-9,17,21H,1-7,10-16,18H2,(H,25,30)/t21-/m0/s1.

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

2-[(6aS)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 489.64 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6aS)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 95074726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).