N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide

C26H39N7O4 — CID 142745921

About N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide

N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide (PubChem CID 142745921) has the molecular formula C26H39N7O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide.

Molecular Properties

• Compound Name: N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide
• PubChem CID: 142745921
• Molecular Formula: C26H39N7O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.31
• IUPAC Name: N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide
• SMILES: CCCC(=O)NCCCCCNc1nc2cc(OC)c(OCCN3CCOCC3)cc2n2c(C)nnc12
• InChI: InChI=1S/C26H39N7O4/c1-4-8-24(34)27-9-6-5-7-10-28-25-26-31-30-19(2)33(26)21-18-23(22(35-3)17-20(21)29-25)37-16-13-32-11-14-36-15-12-32/h17-18H,4-16H2,1-3H3,(H,27,34)(H,28,29)
• InChIKey: JPGNERAAZARWKM-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 115.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide?

The IUPAC name of N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide (CID 142745921) is N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide.

What is the SMILES notation for N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide?

The canonical SMILES for N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide is CCCC(=O)NCCCCCNc1nc2cc(OC)c(OCCN3CCOCC3)cc2n2c(C)nnc12.

What is the InChIKey of N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide?

The InChIKey is JPGNERAAZARWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O4/c1-4-8-24(34)27-9-6-5-7-10-28-25-26-31-30-19(2)33(26)21-18-23(22(35-3)17-20(21)29-25)37-16-13-32-11-14-36-15-12-32/h17-18H,4-16H2,1-3H3,(H,27,34)(H,28,29).

What are the key properties of N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide?

N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide has a molecular weight of 513.64 g/mol, XLogP of 2.80, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[7-methoxy-1-methyl-8-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]pentyl]butanamide is sourced from PubChem (CID 142745921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).