[2-carbamimidoyl-5-[[[3-methoxy-5-(2-methoxyethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate

C26H28N8O6 — CID 140522256

About [2-carbamimidoyl-5-[[[3-methoxy-5-(2-methoxyethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate

[2-carbamimidoyl-5-[[[3-methoxy-5-(2-methoxyethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (PubChem CID 140522256) has the molecular formula C26H28N8O6 and a molecular weight of 548.56 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[[3-methoxy-5-(2-methoxyethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate.

Molecular Properties

• Compound Name: [2-carbamimidoyl-5-[[[3-methoxy-5-(2-methoxyethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• PubChem CID: 140522256
• Molecular Formula: C26H28N8O6
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.21
• IUPAC Name: [2-carbamimidoyl-5-[[[3-methoxy-5-(2-methoxyethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• SMILES: [H]/N=C(\N)c1ccc(NC(c2cc(OC)cc(OCCOC)c2)c2nn(-c3cccnn3)c(=O)[nH]2)cc1OC(C)=O
• InChI: InChI=1S/C26H28N8O6/c1-15(35)40-21-13-17(6-7-20(21)24(27)28)30-23(16-11-18(38-3)14-19(12-16)39-10-9-37-2)25-31-26(36)34(33-25)22-5-4-8-29-32-22/h4-8,11-14,23,30H,9-10H2,1-3H3,(H3,27,28)(H,31,33,36)
• InChIKey: SMHVRWZKMZUCLP-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 192.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-carbamimidoyl-5-[[[3-methoxy-5-(2-methoxyethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

The IUPAC name of [2-carbamimidoyl-5-[[[3-methoxy-5-(2-methoxyethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (CID 140522256) is [2-carbamimidoyl-5-[[[3-methoxy-5-(2-methoxyethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate.

What is the SMILES notation for [2-carbamimidoyl-5-[[[3-methoxy-5-(2-methoxyethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

The canonical SMILES for [2-carbamimidoyl-5-[[[3-methoxy-5-(2-methoxyethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate is [H]/N=C(\N)c1ccc(NC(c2cc(OC)cc(OCCOC)c2)c2nn(-c3cccnn3)c(=O)[nH]2)cc1OC(C)=O.

What is the InChIKey of [2-carbamimidoyl-5-[[[3-methoxy-5-(2-methoxyethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

The InChIKey is SMHVRWZKMZUCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O6/c1-15(35)40-21-13-17(6-7-20(21)24(27)28)30-23(16-11-18(38-3)14-19(12-16)39-10-9-37-2)25-31-26(36)34(33-25)22-5-4-8-29-32-22/h4-8,11-14,23,30H,9-10H2,1-3H3,(H3,27,28)(H,31,33,36).

What are the key properties of [2-carbamimidoyl-5-[[[3-methoxy-5-(2-methoxyethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

[2-carbamimidoyl-5-[[[3-methoxy-5-(2-methoxyethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate has a molecular weight of 548.56 g/mol, XLogP of 1.80, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[[3-methoxy-5-(2-methoxyethoxy)phenyl]-(5-oxo-1-pyridazin-3-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate is sourced from PubChem (CID 140522256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).