N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide

C23H22N6O5 — CID 137059184

About N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide

N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide (PubChem CID 137059184) has the molecular formula C23H22N6O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide.

Molecular Properties

• Compound Name: N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide
• PubChem CID: 137059184
• Molecular Formula: C23H22N6O5
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.17
• IUPAC Name: N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide
• SMILES: [H]/N=N/N=C(N)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
• InChI: InChI=1S/C23H22N6O5/c24-21(27-28-25)13-31-15-5-6-17-14(9-15)7-8-29-18(17)10-22(26-23(29)30)33-12-16-11-32-19-3-1-2-4-20(19)34-16/h1-6,9-10,16H,7-8,11-13H2,(H3,24,25,27)
• InChIKey: VUBUZNPXEUABMV-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 146.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide?

The IUPAC name of N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide (CID 137059184) is N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide.

What is the SMILES notation for N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide?

The canonical SMILES for N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide is [H]/N=N/N=C(N)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O.

What is the InChIKey of N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide?

The InChIKey is VUBUZNPXEUABMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5/c24-21(27-28-25)13-31-15-5-6-17-14(9-15)7-8-29-18(17)10-22(26-23(29)30)33-12-16-11-32-19-3-1-2-4-20(19)34-16/h1-6,9-10,16H,7-8,11-13H2,(H3,24,25,27).

What are the key properties of N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide?

N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide has a molecular weight of 462.47 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide is sourced from PubChem (CID 137059184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).