ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate

C32H39N5O8S — CID 135769856

About ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate

ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate (PubChem CID 135769856) has the molecular formula C32H39N5O8S and a molecular weight of 653.76 g/mol. Its IUPAC name is ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate
• PubChem CID: 135769856
• Molecular Formula: C32H39N5O8S
• Molecular Weight: 653.76 g/mol
• Exact Mass: 653.25
• IUPAC Name: ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate
• SMILES: CCOC(=O)CCCOc1cc(NS(=O)(=O)c2ccc(OCC)c(-c3nn4c(C5CCCC5)nc(C)c4c(=O)[nH]3)c2)ccc1OC
• InChI: InChI=1S/C32H39N5O8S/c1-5-43-25-16-14-23(19-24(25)30-34-32(39)29-20(3)33-31(37(29)35-30)21-10-7-8-11-21)46(40,41)36-22-13-15-26(42-4)27(18-22)45-17-9-12-28(38)44-6-2/h13-16,18-19,21,36H,5-12,17H2,1-4H3,(H,34,35,39)
• InChIKey: SEUKLFZYLDEXBF-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 163.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.76
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate?

The IUPAC name of ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate (CID 135769856) is ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate.

What is the SMILES notation for ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate?

The canonical SMILES for ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate is CCOC(=O)CCCOc1cc(NS(=O)(=O)c2ccc(OCC)c(-c3nn4c(C5CCCC5)nc(C)c4c(=O)[nH]3)c2)ccc1OC.

What is the InChIKey of ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate?

The InChIKey is SEUKLFZYLDEXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O8S/c1-5-43-25-16-14-23(19-24(25)30-34-32(39)29-20(3)33-31(37(29)35-30)21-10-7-8-11-21)46(40,41)36-22-13-15-26(42-4)27(18-22)45-17-9-12-28(38)44-6-2/h13-16,18-19,21,36H,5-12,17H2,1-4H3,(H,34,35,39).

What are the key properties of ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate?

ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate has a molecular weight of 653.76 g/mol, XLogP of 4.98, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[[3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxyphenyl]sulfonylamino]-2-methoxyphenoxy]butanoate is sourced from PubChem (CID 135769856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).