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

C21H25N4O6P — CID 176918237

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

2-[1-[3-[2-(furan-2-yl)acetyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid (PubChem CID 176918237) has the molecular formula C21H25N4O6P and a molecular weight of 460.43 g/mol. Its IUPAC name is 2-[1-[3-[2-(furan-2-yl)acetyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid.

Molecular Properties

• Compound Name: 2-[1-[3-[2-(furan-2-yl)acetyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
• PubChem CID: 176918237
• Molecular Formula: C21H25N4O6P
• Molecular Weight: 460.43 g/mol
• Exact Mass: 460.15
• IUPAC Name: 2-[1-[3-[2-(furan-2-yl)acetyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
• SMILES: COc1cc2cnn(C(=O)Cc3ccco3)c(=O)c2c(N2CCC(CCP(O)O)CC2)n1
• InChI: InChI=1S/C21H25N4O6P/c1-30-17-11-15-13-22-25(18(26)12-16-3-2-9-31-16)21(27)19(15)20(23-17)24-7-4-14(5-8-24)6-10-32(28)29/h2-3,9,11,13-14,28-29H,4-8,10,12H2,1H3
• InChIKey: ROHWUDZNOLFAGT-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.43
LogP ≤ 5	2.18
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-[3-[2-(furan-2-yl)acetyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid?

The IUPAC name of 2-[1-[3-[2-(furan-2-yl)acetyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid (CID 176918237) is 2-[1-[3-[2-(furan-2-yl)acetyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid.

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

The canonical SMILES for 2-[1-[3-[2-(furan-2-yl)acetyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid is COc1cc2cnn(C(=O)Cc3ccco3)c(=O)c2c(N2CCC(CCP(O)O)CC2)n1.

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

The InChIKey is ROHWUDZNOLFAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N4O6P/c1-30-17-11-15-13-22-25(18(26)12-16-3-2-9-31-16)21(27)19(15)20(23-17)24-7-4-14(5-8-24)6-10-32(28)29/h2-3,9,11,13-14,28-29H,4-8,10,12H2,1H3.

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

2-[1-[3-[2-(furan-2-yl)acetyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid has a molecular weight of 460.43 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[2-(furan-2-yl)acetyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid is sourced from PubChem (CID 176918237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).