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

C23H28N5O6P — CID 176918350

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

2-[1-[3-(2-anilino-2-oxoethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid (PubChem CID 176918350) has the molecular formula C23H28N5O6P and a molecular weight of 501.48 g/mol. Its IUPAC name is 2-[1-[3-(2-anilino-2-oxoethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[1-[3-(2-anilino-2-oxoethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
• PubChem CID: 176918350
• Molecular Formula: C23H28N5O6P
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[1-[3-(2-anilino-2-oxoethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
• SMILES: COc1nc(N2CCC(CCP(=O)(O)O)CC2)cc2cnn(CC(=O)Nc3ccccc3)c(=O)c12
• InChI: InChI=1S/C23H28N5O6P/c1-34-22-21-17(13-19(26-22)27-10-7-16(8-11-27)9-12-35(31,32)33)14-24-28(23(21)30)15-20(29)25-18-5-3-2-4-6-18/h2-6,13-14,16H,7-12,15H2,1H3,(H,25,29)(H2,31,32,33)
• InChIKey: XYHBLHMGLXOMIP-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 146.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
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-[3-(2-anilino-2-oxoethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid?

The IUPAC name of 2-[1-[3-(2-anilino-2-oxoethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid (CID 176918350) is 2-[1-[3-(2-anilino-2-oxoethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid.

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

The canonical SMILES for 2-[1-[3-(2-anilino-2-oxoethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid is COc1nc(N2CCC(CCP(=O)(O)O)CC2)cc2cnn(CC(=O)Nc3ccccc3)c(=O)c12.

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

The InChIKey is XYHBLHMGLXOMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N5O6P/c1-34-22-21-17(13-19(26-22)27-10-7-16(8-11-27)9-12-35(31,32)33)14-24-28(23(21)30)15-20(29)25-18-5-3-2-4-6-18/h2-6,13-14,16H,7-12,15H2,1H3,(H,25,29)(H2,31,32,33).

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

2-[1-[3-(2-anilino-2-oxoethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid has a molecular weight of 501.48 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(2-anilino-2-oxoethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 176918350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).