2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate

C26H28N4O7 — CID 69161261

About 2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate

2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate (PubChem CID 69161261) has the molecular formula C26H28N4O7 and a molecular weight of 508.53 g/mol. Its IUPAC name is 2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate
• PubChem CID: 69161261
• Molecular Formula: C26H28N4O7
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.20
• IUPAC Name: 2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate
• SMILES: COc1cccc(-c2cc(C(=O)OCC(C)C)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1
• InChI: InChI=1S/C26H28N4O7/c1-17(2)16-37-26(32)21-15-22(18-5-4-6-20(13-18)35-3)27-29(25(21)31)24-14-19(7-8-23(24)30(33)34)28-9-11-36-12-10-28/h4-8,13-15,17H,9-12,16H2,1-3H3
• InChIKey: OANDSNDHPQMOPD-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 126.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate?

The IUPAC name of 2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate (CID 69161261) is 2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate.

What is the SMILES notation for 2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate?

The canonical SMILES for 2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate is COc1cccc(-c2cc(C(=O)OCC(C)C)c(=O)n(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])n2)c1.

What is the InChIKey of 2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate?

The InChIKey is OANDSNDHPQMOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O7/c1-17(2)16-37-26(32)21-15-22(18-5-4-6-20(13-18)35-3)27-29(25(21)31)24-14-19(7-8-23(24)30(33)34)28-9-11-36-12-10-28/h4-8,13-15,17H,9-12,16H2,1-3H3.

What are the key properties of 2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate?

2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate has a molecular weight of 508.53 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 69161261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).