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

C18H27N4O6P — CID 176918585

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

2-[1-[5-methoxy-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid (PubChem CID 176918585) has the molecular formula C18H27N4O6P and a molecular weight of 426.41 g/mol. Its IUPAC name is 2-[1-[5-methoxy-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[1-[5-methoxy-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
• PubChem CID: 176918585
• Molecular Formula: C18H27N4O6P
• Molecular Weight: 426.41 g/mol
• Exact Mass: 426.17
• IUPAC Name: 2-[1-[5-methoxy-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
• SMILES: COCCn1ncc2cc(N3CCC(CCP(=O)(O)O)CC3)nc(OC)c2c1=O
• InChI: InChI=1S/C18H27N4O6P/c1-27-9-8-22-18(23)16-14(12-19-22)11-15(20-17(16)28-2)21-6-3-13(4-7-21)5-10-29(24,25)26/h11-13H,3-10H2,1-2H3,(H2,24,25,26)
• InChIKey: VRVZCPRHIRNOPU-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 127.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.41
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methoxyethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid?

The IUPAC name of 2-[1-[5-methoxy-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid (CID 176918585) is 2-[1-[5-methoxy-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid.

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

The canonical SMILES for 2-[1-[5-methoxy-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid is COCCn1ncc2cc(N3CCC(CCP(=O)(O)O)CC3)nc(OC)c2c1=O.

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

The InChIKey is VRVZCPRHIRNOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N4O6P/c1-27-9-8-22-18(23)16-14(12-19-22)11-15(20-17(16)28-2)21-6-3-13(4-7-21)5-10-29(24,25)26/h11-13H,3-10H2,1-2H3,(H2,24,25,26).

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

2-[1-[5-methoxy-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid has a molecular weight of 426.41 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-methoxy-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 176918585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).