[1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate

C25H34N6O8S — CID 162711255

About [1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate

[1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate (PubChem CID 162711255) has the molecular formula C25H34N6O8S and a molecular weight of 578.65 g/mol. Its IUPAC name is [1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate.

Molecular Properties

• Compound Name: [1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate
• PubChem CID: 162711255
• Molecular Formula: C25H34N6O8S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.22
• IUPAC Name: [1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate
• SMILES: CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CC(CO)O[N+](=O)[O-])CC4)ccc3OCC)nn12
• InChI: InChI=1S/C25H34N6O8S/c1-4-6-22-26-16(3)23-25(33)27-24(28-30(22)23)20-14-19(7-8-21(20)38-5-2)40(36,37)29-11-9-17(10-12-29)13-18(15-32)39-31(34)35/h7-8,14,17-18,32H,4-6,9-13,15H2,1-3H3,(H,27,28,33)
• InChIKey: UZUMCHJDTRVRJF-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 182.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate?

The IUPAC name of [1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate (CID 162711255) is [1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate.

What is the SMILES notation for [1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate?

The canonical SMILES for [1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CC(CO)O[N+](=O)[O-])CC4)ccc3OCC)nn12.

What is the InChIKey of [1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate?

The InChIKey is UZUMCHJDTRVRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O8S/c1-4-6-22-26-16(3)23-25(33)27-24(28-30(22)23)20-14-19(7-8-21(20)38-5-2)40(36,37)29-11-9-17(10-12-29)13-18(15-32)39-31(34)35/h7-8,14,17-18,32H,4-6,9-13,15H2,1-3H3,(H,27,28,33).

What are the key properties of [1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate?

[1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate has a molecular weight of 578.65 g/mol, XLogP of 2.10, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]sulfonylpiperidin-4-yl]-3-hydroxypropan-2-yl] nitrate is sourced from PubChem (CID 162711255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).