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

C24H29N4O6P — CID 176918396

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

2-[1-[5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid (PubChem CID 176918396) has the molecular formula C24H29N4O6P and a molecular weight of 500.49 g/mol. Its IUPAC name is 2-[1-[5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid.

Molecular Properties

• Compound Name: 2-[1-[5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
• PubChem CID: 176918396
• Molecular Formula: C24H29N4O6P
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-[1-[5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
• SMILES: COc1ccc(C(=O)Cn2ncc3cc(N4CCC(CCP(O)O)CC4)nc(OC)c3c2=O)cc1
• InChI: InChI=1S/C24H29N4O6P/c1-33-19-5-3-17(4-6-19)20(29)15-28-24(30)22-18(14-25-28)13-21(26-23(22)34-2)27-10-7-16(8-11-27)9-12-35(31)32/h3-6,13-14,16,31-32H,7-12,15H2,1-2H3
• InChIKey: UMUAESBOKRUDKL-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 127.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	2.59
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-(4-methoxyphenyl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid?

The IUPAC name of 2-[1-[5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid (CID 176918396) is 2-[1-[5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-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-(4-methoxyphenyl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid?

The canonical SMILES for 2-[1-[5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid is COc1ccc(C(=O)Cn2ncc3cc(N4CCC(CCP(O)O)CC4)nc(OC)c3c2=O)cc1.

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

The InChIKey is UMUAESBOKRUDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N4O6P/c1-33-19-5-3-17(4-6-19)20(29)15-28-24(30)22-18(14-25-28)13-21(26-23(22)34-2)27-10-7-16(8-11-27)9-12-35(31)32/h3-6,13-14,16,31-32H,7-12,15H2,1-2H3.

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

2-[1-[5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid has a molecular weight of 500.49 g/mol, XLogP of 2.59, 9 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-(4-methoxyphenyl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid is sourced from PubChem (CID 176918396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).