2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid

C22H27N4O7P — CID 176918258

About 2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid

2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid (PubChem CID 176918258) has the molecular formula C22H27N4O7P and a molecular weight of 490.45 g/mol. Its IUPAC name is 2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid
• PubChem CID: 176918258
• Molecular Formula: C22H27N4O7P
• Molecular Weight: 490.45 g/mol
• Exact Mass: 490.16
• IUPAC Name: 2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid
• SMILES: COc1cc2cnn(C(=O)Cc3ccc(C)o3)c(=O)c2c(N2CCC(CCP(=O)(O)O)CC2)n1
• InChI: InChI=1S/C22H27N4O7P/c1-14-3-4-17(33-14)12-19(27)26-22(28)20-16(13-23-26)11-18(32-2)24-21(20)25-8-5-15(6-9-25)7-10-34(29,30)31/h3-4,11,13,15H,5-10,12H2,1-2H3,(H2,29,30,31)
• InChIKey: MZVVAGJTSLUUBR-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 147.99 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	490.45
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid?

The IUPAC name of 2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid (CID 176918258) is 2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid.

What is the SMILES notation for 2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid?

The canonical SMILES for 2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid is COc1cc2cnn(C(=O)Cc3ccc(C)o3)c(=O)c2c(N2CCC(CCP(=O)(O)O)CC2)n1.

What is the InChIKey of 2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid?

The InChIKey is MZVVAGJTSLUUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N4O7P/c1-14-3-4-17(33-14)12-19(27)26-22(28)20-16(13-23-26)11-18(32-2)24-21(20)25-8-5-15(6-9-25)7-10-34(29,30)31/h3-4,11,13,15H,5-10,12H2,1-2H3,(H2,29,30,31).

What are the key properties of 2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid?

2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid has a molecular weight of 490.45 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 2-[1-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 176918258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).