[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid

C41H56N7O7P3 — CID 167049952

About [4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid

[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid (PubChem CID 167049952) has the molecular formula C41H56N7O7P3 and a molecular weight of 851.86 g/mol. Its IUPAC name is [4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid.

Molecular Properties

• Compound Name: [4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid
• PubChem CID: 167049952
• Molecular Formula: C41H56N7O7P3
• Molecular Weight: 851.86 g/mol
• Exact Mass: 851.35
• IUPAC Name: [4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid
• SMILES: CCN(CC)c1cc(C#Cc2cc(CN3CCN(Cc4cccc(P(C)(=O)O)n4)CCN(Cc4cccc(P(C)(=O)OC)n4)CC3)nc(P(C)(=O)O)c2)ccc1OC
• InChI: InChI=1S/C41H56N7O7P3/c1-8-48(9-2)37-27-32(18-19-38(37)54-3)16-17-33-26-36(44-41(28-33)57(6,51)52)31-47-24-22-45(29-34-12-10-14-39(42-34)56(5,49)50)20-21-46(23-25-47)30-35-13-11-15-40(43-35)58(7,53)55-4/h10-15,18-19,26-28H,8-9,20-25,29-31H2,1-7H3,(H,49,50)(H,51,52)
• InChIKey: BZALJOFXBQGGSL-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 161.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.86
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid?

The IUPAC name of [4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid (CID 167049952) is [4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid.

What is the SMILES notation for [4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid?

The canonical SMILES for [4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid is CCN(CC)c1cc(C#Cc2cc(CN3CCN(Cc4cccc(P(C)(=O)O)n4)CCN(Cc4cccc(P(C)(=O)OC)n4)CC3)nc(P(C)(=O)O)c2)ccc1OC.

What is the InChIKey of [4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid?

The InChIKey is BZALJOFXBQGGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N7O7P3/c1-8-48(9-2)37-27-32(18-19-38(37)54-3)16-17-33-26-36(44-41(28-33)57(6,51)52)31-47-24-22-45(29-34-12-10-14-39(42-34)56(5,49)50)20-21-46(23-25-47)30-35-13-11-15-40(43-35)58(7,53)55-4/h10-15,18-19,26-28H,8-9,20-25,29-31H2,1-7H3,(H,49,50)(H,51,52).

What are the key properties of [4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid?

[4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid has a molecular weight of 851.86 g/mol, XLogP of 4.18, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-(diethylamino)-4-methoxyphenyl]ethynyl]-6-[[4-[[6-[hydroxy(methyl)phosphoryl]-2-pyridinyl]methyl]-7-[[6-[methoxy(methyl)phosphoryl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-2-pyridinyl]-methylphosphinic acid is sourced from PubChem (CID 167049952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).