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

C26H30N4O3 — CID 53088590

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

N-(3-methylphenyl)-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide (PubChem CID 53088590) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
• PubChem CID: 53088590
• Molecular Formula: C26H30N4O3
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.23
• IUPAC Name: N-(3-methylphenyl)-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
• SMILES: Cc1cccc(NC(=O)CN2C(=O)C3CCCCN3c3ccc(C(=O)N4CCCC4)cc32)c1
• InChI: InChI=1S/C26H30N4O3/c1-18-7-6-8-20(15-18)27-24(31)17-30-23-16-19(25(32)28-12-4-5-13-28)10-11-21(23)29-14-3-2-9-22(29)26(30)33/h6-8,10-11,15-16,22H,2-5,9,12-14,17H2,1H3,(H,27,31)
• InChIKey: XEWZMJOWRXUMKM-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(3-methylphenyl)-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide (CID 53088590) is N-(3-methylphenyl)-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide.

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

The canonical SMILES for N-(3-methylphenyl)-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide is Cc1cccc(NC(=O)CN2C(=O)C3CCCCN3c3ccc(C(=O)N4CCCC4)cc32)c1.

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

The InChIKey is XEWZMJOWRXUMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18-7-6-8-20(15-18)27-24(31)17-30-23-16-19(25(32)28-12-4-5-13-28)10-11-21(23)29-14-3-2-9-22(29)26(30)33/h6-8,10-11,15-16,22H,2-5,9,12-14,17H2,1H3,(H,27,31).

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

N-(3-methylphenyl)-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide has a molecular weight of 446.55 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide is sourced from PubChem (CID 53088590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).