2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C30H46N5O7PS — CID 135769502

About 2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135769502) has the molecular formula C30H46N5O7PS and a molecular weight of 651.77 g/mol. Its IUPAC name is 2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• PubChem CID: 135769502
• Molecular Formula: C30H46N5O7PS
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.29
• IUPAC Name: 2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
• SMILES: CCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CP(=O)(OCC)OCC)CC4)ccc3OCC)nn12
• InChI: InChI=1S/C30H46N5O7PS/c1-6-10-11-12-13-27-31-22(5)28-30(36)32-29(33-35(27)28)25-20-24(14-15-26(25)40-7-2)44(38,39)34-18-16-23(17-19-34)21-43(37,41-8-3)42-9-4/h14-15,20,23H,6-13,16-19,21H2,1-5H3,(H,32,33,36)
• InChIKey: UCYFHLZEPLXLCO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 145.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135769502) is 2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(CP(=O)(OCC)OCC)CC4)ccc3OCC)nn12.

What is the InChIKey of 2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

The InChIKey is UCYFHLZEPLXLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N5O7PS/c1-6-10-11-12-13-27-31-22(5)28-30(36)32-29(33-35(27)28)25-20-24(14-15-26(25)40-7-2)44(38,39)34-18-16-23(17-19-34)21-43(37,41-8-3)42-9-4/h14-15,20,23H,6-13,16-19,21H2,1-5H3,(H,32,33,36).

What are the key properties of 2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?

2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 651.77 g/mol, XLogP of 5.58, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(diethoxyphosphorylmethyl)piperidin-1-yl]sulfonyl-2-ethoxyphenyl]-7-hexyl-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135769502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).