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

C22H27N4O6P — CID 176918517

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

2-[1-[5-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid (PubChem CID 176918517) has the molecular formula C22H27N4O6P and a molecular weight of 474.45 g/mol. Its IUPAC name is 2-[1-[5-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid.

Molecular Properties

• Compound Name: 2-[1-[5-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
• PubChem CID: 176918517
• Molecular Formula: C22H27N4O6P
• Molecular Weight: 474.45 g/mol
• Exact Mass: 474.17
• IUPAC Name: 2-[1-[5-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
• SMILES: COc1nc(N2CCC(CCP(O)O)CC2)cc2cnn(C(=O)Cc3ccc(C)o3)c(=O)c12
• InChI: InChI=1S/C22H27N4O6P/c1-14-3-4-17(32-14)12-19(27)26-22(28)20-16(13-23-26)11-18(24-21(20)31-2)25-8-5-15(6-9-25)7-10-33(29)30/h3-4,11,13,15,29-30H,5-10,12H2,1-2H3
• InChIKey: WRIWSSLVYUZHQR-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.45
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-[5-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid (CID 176918517) is 2-[1-[5-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid.

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

The canonical SMILES for 2-[1-[5-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid is COc1nc(N2CCC(CCP(O)O)CC2)cc2cnn(C(=O)Cc3ccc(C)o3)c(=O)c12.

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

The InChIKey is WRIWSSLVYUZHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N4O6P/c1-14-3-4-17(32-14)12-19(27)26-22(28)20-16(13-23-26)11-18(24-21(20)31-2)25-8-5-15(6-9-25)7-10-33(29)30/h3-4,11,13,15,29-30H,5-10,12H2,1-2H3.

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

2-[1-[5-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid has a molecular weight of 474.45 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid is sourced from PubChem (CID 176918517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).