[3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate

C28H32N5O7P — CID 158178184

About [3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate

[3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate (PubChem CID 158178184) has the molecular formula C28H32N5O7P and a molecular weight of 581.57 g/mol. Its IUPAC name is [3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
• PubChem CID: 158178184
• Molecular Formula: C28H32N5O7P
• Molecular Weight: 581.57 g/mol
• Exact Mass: 581.20
• IUPAC Name: [3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
• SMILES: C#CC(=O)NCCOCCc1ccc2c(c1)nc(N)c1nc(CCCC)n(Cc3cccc(OP(=O)(O)O)c3O)c12
• InChI: InChI=1S/C28H32N5O7P/c1-3-5-9-23-32-25-26(33(23)17-19-7-6-8-22(27(19)35)40-41(36,37)38)20-11-10-18(16-21(20)31-28(25)29)12-14-39-15-13-30-24(34)4-2/h2,6-8,10-11,16,35H,3,5,9,12-15,17H2,1H3,(H2,29,31)(H,30,34)(H2,36,37,38)
• InChIKey: AETNOCXOWZRVPR-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 182.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.57
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate?

The IUPAC name of [3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate (CID 158178184) is [3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate.

What is the SMILES notation for [3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate?

The canonical SMILES for [3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate is C#CC(=O)NCCOCCc1ccc2c(c1)nc(N)c1nc(CCCC)n(Cc3cccc(OP(=O)(O)O)c3O)c12.

What is the InChIKey of [3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate?

The InChIKey is AETNOCXOWZRVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N5O7P/c1-3-5-9-23-32-25-26(33(23)17-19-7-6-8-22(27(19)35)40-41(36,37)38)20-11-10-18(16-21(20)31-28(25)29)12-14-39-15-13-30-24(34)4-2/h2,6-8,10-11,16,35H,3,5,9,12-15,17H2,1H3,(H2,29,31)(H,30,34)(H2,36,37,38).

What are the key properties of [3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate?

[3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 581.57 g/mol, XLogP of 3.04, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-amino-2-butyl-7-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 158178184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).