2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C26H36N7O8S- — CID 172989548

About 2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 172989548) has the molecular formula C26H36N7O8S- and a molecular weight of 606.68 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 172989548
• Molecular Formula: C26H36N7O8S-
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.24
• IUPAC Name: 2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: CCCc1c(/C=N/O)c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCCON([O-])O)CC4)ccc3OCC)nn12
• InChI: InChI=1S/C26H36N7O8S/c1-4-7-22-21(17-27-35)18(3)24-26(34)28-25(29-32(22)24)20-16-19(8-9-23(20)40-5-2)42(38,39)31-13-11-30(12-14-31)10-6-15-41-33(36)37/h8-9,16-17,35-36H,4-7,10-15H2,1-3H3,(H,28,29,34)/q-1/b27-17+
• InChIKey: UVBOUYPNTFPJSA-WPWMEQJKSA-N
• XLogP: 1.97
• TPSA: 188.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 172989548) is 2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CCCc1c(/C=N/O)c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCCON([O-])O)CC4)ccc3OCC)nn12.

What is the InChIKey of 2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is UVBOUYPNTFPJSA-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H36N7O8S/c1-4-7-22-21(17-27-35)18(3)24-26(34)28-25(29-32(22)24)20-16-19(8-9-23(20)40-5-2)42(38,39)31-13-11-30(12-14-31)10-6-15-41-33(36)37/h8-9,16-17,35-36H,4-7,10-15H2,1-3H3,(H,28,29,34)/q-1/b27-17+.

What are the key properties of 2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 606.68 g/mol, XLogP of 1.97, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-5-[4-[3-[hydroxy(oxido)amino]oxypropyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 172989548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).