1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea

C29H35N9O — CID 142746217

About 1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea

1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea (PubChem CID 142746217) has the molecular formula C29H35N9O and a molecular weight of 525.66 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea
• PubChem CID: 142746217
• Molecular Formula: C29H35N9O
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.30
• IUPAC Name: 1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea
• SMILES: Cc1nnc2c(NCCCCNC(=O)NC3CCCCC3)nc3cc(-c4nc5ccccc5n4C)ccc3n12
• InChI: InChI=1S/C29H35N9O/c1-19-35-36-28-26(30-16-8-9-17-31-29(39)32-21-10-4-3-5-11-21)33-23-18-20(14-15-25(23)38(19)28)27-34-22-12-6-7-13-24(22)37(27)2/h6-7,12-15,18,21H,3-5,8-11,16-17H2,1-2H3,(H,30,33)(H2,31,32,39)
• InChIKey: AICPTTZTVPJHPX-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 114.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea?

The IUPAC name of 1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea (CID 142746217) is 1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea.

What is the SMILES notation for 1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea?

The canonical SMILES for 1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea is Cc1nnc2c(NCCCCNC(=O)NC3CCCCC3)nc3cc(-c4nc5ccccc5n4C)ccc3n12.

What is the InChIKey of 1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea?

The InChIKey is AICPTTZTVPJHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O/c1-19-35-36-28-26(30-16-8-9-17-31-29(39)32-21-10-4-3-5-11-21)33-23-18-20(14-15-25(23)38(19)28)27-34-22-12-6-7-13-24(22)37(27)2/h6-7,12-15,18,21H,3-5,8-11,16-17H2,1-2H3,(H,30,33)(H2,31,32,39).

What are the key properties of 1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea?

1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea has a molecular weight of 525.66 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]urea is sourced from PubChem (CID 142746217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).