6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-morpholin-4-ylethyl)-1H-quinoxaline-2,3-dione

C36H43N7O3 — CID 68577703

About 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-morpholin-4-ylethyl)-1H-quinoxaline-2,3-dione

6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-morpholin-4-ylethyl)-1H-quinoxaline-2,3-dione (PubChem CID 68577703) has the molecular formula C36H43N7O3 and a molecular weight of 621.79 g/mol. Its IUPAC name is 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-morpholin-4-ylethyl)-1H-quinoxaline-2,3-dione.

Molecular Properties

• Compound Name: 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-morpholin-4-ylethyl)-1H-quinoxaline-2,3-dione
• PubChem CID: 68577703
• Molecular Formula: C36H43N7O3
• Molecular Weight: 621.79 g/mol
• Exact Mass: 621.34
• IUPAC Name: 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-morpholin-4-ylethyl)-1H-quinoxaline-2,3-dione
• SMILES: CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(CCN7CCOCC7)c6c5)CC4)cccc3[nH]2)cc1
• InChI: InChI=1S/C36H43N7O3/c1-36(2,3)27-10-8-26(9-11-27)33-37-29-5-4-6-30(32(29)39-33)42-16-13-41(14-17-42)24-25-7-12-28-31(23-25)43(35(45)34(44)38-28)18-15-40-19-21-46-22-20-40/h4-12,23H,13-22,24H2,1-3H3,(H,37,39)(H,38,44)
• InChIKey: QUKCFBSMWZCWJH-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 102.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.79
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-morpholin-4-ylethyl)-1H-quinoxaline-2,3-dione?

The IUPAC name of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-morpholin-4-ylethyl)-1H-quinoxaline-2,3-dione (CID 68577703) is 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-morpholin-4-ylethyl)-1H-quinoxaline-2,3-dione.

What is the SMILES notation for 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-morpholin-4-ylethyl)-1H-quinoxaline-2,3-dione?

The canonical SMILES for 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-morpholin-4-ylethyl)-1H-quinoxaline-2,3-dione is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)n(CCN7CCOCC7)c6c5)CC4)cccc3[nH]2)cc1.

What is the InChIKey of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-morpholin-4-ylethyl)-1H-quinoxaline-2,3-dione?

The InChIKey is QUKCFBSMWZCWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O3/c1-36(2,3)27-10-8-26(9-11-27)33-37-29-5-4-6-30(32(29)39-33)42-16-13-41(14-17-42)24-25-7-12-28-31(23-25)43(35(45)34(44)38-28)18-15-40-19-21-46-22-20-40/h4-12,23H,13-22,24H2,1-3H3,(H,37,39)(H,38,44).

What are the key properties of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-morpholin-4-ylethyl)-1H-quinoxaline-2,3-dione?

6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-morpholin-4-ylethyl)-1H-quinoxaline-2,3-dione has a molecular weight of 621.79 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-4-(2-morpholin-4-ylethyl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 68577703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).