2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide

C34H39ClN6O2 — CID 98218529

About 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide

2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide (PubChem CID 98218529) has the molecular formula C34H39ClN6O2 and a molecular weight of 599.18 g/mol. Its IUPAC name is 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide
• PubChem CID: 98218529
• Molecular Formula: C34H39ClN6O2
• Molecular Weight: 599.18 g/mol
• Exact Mass: 598.28
• IUPAC Name: 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide
• SMILES: Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)C[C@H]2C(=O)N(Cc3ccccc3)[C@H](C)c3nc4ccccc4n32)CC1
• InChI: InChI=1S/C34H39ClN6O2/c1-24-13-14-27(35)21-30(24)39-19-17-38(18-20-39)16-8-15-36-32(42)22-31-34(43)40(23-26-9-4-3-5-10-26)25(2)33-37-28-11-6-7-12-29(28)41(31)33/h3-7,9-14,21,25,31H,8,15-20,22-23H2,1-2H3,(H,36,42)/t25-,31+/m1/s1
• InChIKey: QGBFDVONOCOSPV-NJHZRGNWSA-N
• XLogP: 5.36
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.18
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide?

The IUPAC name of 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide (CID 98218529) is 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide.

What is the SMILES notation for 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide?

The canonical SMILES for 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide is Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)C[C@H]2C(=O)N(Cc3ccccc3)[C@H](C)c3nc4ccccc4n32)CC1.

What is the InChIKey of 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide?

The InChIKey is QGBFDVONOCOSPV-NJHZRGNWSA-N. The full InChI is InChI=1S/C34H39ClN6O2/c1-24-13-14-27(35)21-30(24)39-19-17-38(18-20-39)16-8-15-36-32(42)22-31-34(43)40(23-26-9-4-3-5-10-26)25(2)33-37-28-11-6-7-12-29(28)41(31)33/h3-7,9-14,21,25,31H,8,15-20,22-23H2,1-2H3,(H,36,42)/t25-,31+/m1/s1.

What are the key properties of 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide?

2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide has a molecular weight of 599.18 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S)-2-benzyl-1-methyl-3-oxo-1,4-dihydropyrazino[1,2-a]benzimidazol-4-yl]-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]acetamide is sourced from PubChem (CID 98218529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).