3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde

C26H22N4O6 — CID 87717868

About 3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde

3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde (PubChem CID 87717868) has the molecular formula C26H22N4O6 and a molecular weight of 486.48 g/mol. Its IUPAC name is 3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde.

Molecular Properties

• Compound Name: 3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde
• PubChem CID: 87717868
• Molecular Formula: C26H22N4O6
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.15
• IUPAC Name: 3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde
• SMILES: COc1cc(C=O)cc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
• InChI: InChI=1S/C26H22N4O6/c1-35-20-13-17(16-31)12-18(14-20)25-21-4-2-3-5-22(21)26(32)29(27-25)24-15-19(6-7-23(24)30(33)34)28-8-10-36-11-9-28/h2-7,12-16H,8-11H2,1H3
• InChIKey: HSSDXNFBIMBMKK-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 116.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde?

The IUPAC name of 3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde (CID 87717868) is 3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde.

What is the SMILES notation for 3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde?

The canonical SMILES for 3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde is COc1cc(C=O)cc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1.

What is the InChIKey of 3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde?

The InChIKey is HSSDXNFBIMBMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O6/c1-35-20-13-17(16-31)12-18(14-20)25-21-4-2-3-5-22(21)26(32)29(27-25)24-15-19(6-7-23(24)30(33)34)28-8-10-36-11-9-28/h2-7,12-16H,8-11H2,1H3.

What are the key properties of 3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde?

3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde has a molecular weight of 486.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde is sourced from PubChem (CID 87717868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).