ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate

C32H48N4O8 — CID 68580991

About ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate

ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate (PubChem CID 68580991) has the molecular formula C32H48N4O8 and a molecular weight of 616.76 g/mol. Its IUPAC name is ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate
• PubChem CID: 68580991
• Molecular Formula: C32H48N4O8
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.35
• IUPAC Name: ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate
• SMILES: CCCCCCCn1c(=O)c(NCCCCc2cccc(OC(C)(C)C(=O)OCC)c2)nn(CCC(=O)C(=O)OCC)c1=O
• InChI: InChI=1S/C32H48N4O8/c1-6-9-10-11-14-21-35-28(38)27(34-36(31(35)41)22-19-26(37)29(39)42-7-2)33-20-13-12-16-24-17-15-18-25(23-24)44-32(4,5)30(40)43-8-3/h15,17-18,23H,6-14,16,19-22H2,1-5H3,(H,33,34)
• InChIKey: GGOXOAOVEUBWKT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 147.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate?

The IUPAC name of ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate (CID 68580991) is ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate.

What is the SMILES notation for ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate?

The canonical SMILES for ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate is CCCCCCCn1c(=O)c(NCCCCc2cccc(OC(C)(C)C(=O)OCC)c2)nn(CCC(=O)C(=O)OCC)c1=O.

What is the InChIKey of ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate?

The InChIKey is GGOXOAOVEUBWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O8/c1-6-9-10-11-14-21-35-28(38)27(34-36(31(35)41)22-19-26(37)29(39)42-7-2)33-20-13-12-16-24-17-15-18-25(23-24)44-32(4,5)30(40)43-8-3/h15,17-18,23H,6-14,16,19-22H2,1-5H3,(H,33,34).

What are the key properties of ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate?

ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate has a molecular weight of 616.76 g/mol, XLogP of 4.05, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate is sourced from PubChem (CID 68580991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).