(2S)-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide

C21H30N6O4 — CID 135276126

About (2S)-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide

(2S)-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide (PubChem CID 135276126) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2S)-N-[4-[(7,8-dimethoxy-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-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide
• PubChem CID: 135276126
• Molecular Formula: C21H30N6O4
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.23
• IUPAC Name: (2S)-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide
• SMILES: COc1cc2nc(NCCCCNC(=O)[C@@H](O)C(C)C)c3nnc(C)n3c2cc1OC
• InChI: InChI=1S/C21H30N6O4/c1-12(2)18(28)21(29)23-9-7-6-8-22-19-20-26-25-13(3)27(20)15-11-17(31-5)16(30-4)10-14(15)24-19/h10-12,18,28H,6-9H2,1-5H3,(H,22,24)(H,23,29)/t18-/m0/s1
• InChIKey: JWYSVBQUZYUNIM-SFHVURJKSA-N
• XLogP: 1.93
• TPSA: 122.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	1.93
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 (2S)-N-[4-[(7,8-dimethoxy-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-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide (CID 135276126) is (2S)-N-[4-[(7,8-dimethoxy-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-[(7,8-dimethoxy-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-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide is COc1cc2nc(NCCCCNC(=O)[C@@H](O)C(C)C)c3nnc(C)n3c2cc1OC.

What is the InChIKey of (2S)-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide?

The InChIKey is JWYSVBQUZYUNIM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-12(2)18(28)21(29)23-9-7-6-8-22-19-20-26-25-13(3)27(20)15-11-17(31-5)16(30-4)10-14(15)24-19/h10-12,18,28H,6-9H2,1-5H3,(H,22,24)(H,23,29)/t18-/m0/s1.

What are the key properties of (2S)-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide?

(2S)-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide has a molecular weight of 430.51 g/mol, XLogP of 1.93, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 135276126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).