(2R)-2-hydroxy-3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide

C27H32N8O2 — CID 142746066

About (2R)-2-hydroxy-3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide

(2R)-2-hydroxy-3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide (PubChem CID 142746066) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-hydroxy-3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide
• PubChem CID: 142746066
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: (2R)-2-hydroxy-3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide
• SMILES: Cc1nnc2c(NCCCCNC(=O)[C@H](O)C(C)C)nc3cc(-c4nc5ccccc5n4C)ccc3n12
• InChI: InChI=1S/C27H32N8O2/c1-16(2)23(36)27(37)29-14-8-7-13-28-24-26-33-32-17(3)35(26)22-12-11-18(15-20(22)30-24)25-31-19-9-5-6-10-21(19)34(25)4/h5-6,9-12,15-16,23,36H,7-8,13-14H2,1-4H3,(H,28,30)(H,29,37)/t23-/m1/s1
• InChIKey: LAXGFSHOPAIWHG-HSZRJFAPSA-N
• XLogP: 3.46
• TPSA: 122.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-hydroxy-3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide (CID 142746066) is (2R)-2-hydroxy-3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide.

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

The canonical SMILES for (2R)-2-hydroxy-3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide is Cc1nnc2c(NCCCCNC(=O)[C@H](O)C(C)C)nc3cc(-c4nc5ccccc5n4C)ccc3n12.

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

The InChIKey is LAXGFSHOPAIWHG-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-16(2)23(36)27(37)29-14-8-7-13-28-24-26-33-32-17(3)35(26)22-12-11-18(15-20(22)30-24)25-31-19-9-5-6-10-21(19)34(25)4/h5-6,9-12,15-16,23,36H,7-8,13-14H2,1-4H3,(H,28,30)(H,29,37)/t23-/m1/s1.

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

(2R)-2-hydroxy-3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide has a molecular weight of 500.61 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-hydroxy-3-methyl-N-[4-[[1-methyl-7-(1-methylbenzimidazol-2-yl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]butanamide is sourced from PubChem (CID 142746066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).