(2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide

C26H30N8O2 — CID 135276429

About (2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide

(2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide (PubChem CID 135276429) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is (2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide
• PubChem CID: 135276429
• Molecular Formula: C26H30N8O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: (2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide
• SMILES: Cc1nnc2c(NCCCCNC(=O)[C@@H](O)C(C)C)nc3cc(-c4nc5ccccc5[nH]4)ccc3n12
• InChI: InChI=1S/C26H30N8O2/c1-15(2)22(35)26(36)28-13-7-6-12-27-24-25-33-32-16(3)34(25)21-11-10-17(14-20(21)31-24)23-29-18-8-4-5-9-19(18)30-23/h4-5,8-11,14-15,22,35H,6-7,12-13H2,1-3H3,(H,27,31)(H,28,36)(H,29,30)/t22-/m0/s1
• InChIKey: PIGISGUETYOAQM-QFIPXVFZSA-N
• XLogP: 3.45
• TPSA: 133.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
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 (2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide?

The IUPAC name of (2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide (CID 135276429) is (2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide?

The canonical SMILES for (2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide is Cc1nnc2c(NCCCCNC(=O)[C@@H](O)C(C)C)nc3cc(-c4nc5ccccc5[nH]4)ccc3n12.

What is the InChIKey of (2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide?

The InChIKey is PIGISGUETYOAQM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-15(2)22(35)26(36)28-13-7-6-12-27-24-25-33-32-16(3)34(25)21-11-10-17(14-20(21)31-24)23-29-18-8-4-5-9-19(18)30-23/h4-5,8-11,14-15,22,35H,6-7,12-13H2,1-3H3,(H,27,31)(H,28,36)(H,29,30)/t22-/m0/s1.

What are the key properties of (2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide?

(2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide has a molecular weight of 486.58 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[[7-(1H-benzimidazol-2-yl)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 135276429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).