6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one

C29H28N4O5 — CID 69180398

About 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one

6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one (PubChem CID 69180398) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one
• PubChem CID: 69180398
• Molecular Formula: C29H28N4O5
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.21
• IUPAC Name: 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one
• SMILES: COc1cccc(-c2cc(CCc3ccccc3)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1
• InChI: InChI=1S/C29H28N4O5/c1-37-25-9-5-8-22(18-25)26-19-23(11-10-21-6-3-2-4-7-21)29(34)32(30-26)28-20-24(12-13-27(28)33(35)36)31-14-16-38-17-15-31/h2-9,12-13,18-20H,10-11,14-17H2,1H3
• InChIKey: DBBHIWGSHXQQNG-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 99.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one?

The IUPAC name of 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one (CID 69180398) is 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one.

What is the SMILES notation for 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one?

The canonical SMILES for 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one is COc1cccc(-c2cc(CCc3ccccc3)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1.

What is the InChIKey of 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one?

The InChIKey is DBBHIWGSHXQQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-37-25-9-5-8-22(18-25)26-19-23(11-10-21-6-3-2-4-7-21)29(34)32(30-26)28-20-24(12-13-27(28)33(35)36)31-14-16-38-17-15-31/h2-9,12-13,18-20H,10-11,14-17H2,1H3.

What are the key properties of 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one?

6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one has a molecular weight of 512.57 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-4-(2-phenylethyl)pyridazin-3-one is sourced from PubChem (CID 69180398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).