[3-[[4-amino-2-butyl-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate

C30H36N5O7P — CID 158562204

About [3-[[4-amino-2-butyl-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate

[3-[[4-amino-2-butyl-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate (PubChem CID 158562204) has the molecular formula C30H36N5O7P and a molecular weight of 609.62 g/mol. Its IUPAC name is [3-[[4-amino-2-butyl-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[4-amino-2-butyl-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
• PubChem CID: 158562204
• Molecular Formula: C30H36N5O7P
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.24
• IUPAC Name: [3-[[4-amino-2-butyl-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
• SMILES: C#CC(=O)NCCCOCCCc1ccc2nc(N)c3nc(CCCC)n(Cc4cccc(OP(=O)(O)O)c4O)c3c2c1
• InChI: InChI=1S/C30H36N5O7P/c1-3-5-12-25-34-27-28(35(25)19-21-10-6-11-24(29(21)37)42-43(38,39)40)22-18-20(13-14-23(22)33-30(27)31)9-7-16-41-17-8-15-32-26(36)4-2/h2,6,10-11,13-14,18,37H,3,5,7-9,12,15-17,19H2,1H3,(H2,31,33)(H,32,36)(H2,38,39,40)
• InChIKey: SMBIXAIJYYQHPC-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 182.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	3.82
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-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate?

The IUPAC name of [3-[[4-amino-2-butyl-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate (CID 158562204) is [3-[[4-amino-2-butyl-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate.

What is the SMILES notation for [3-[[4-amino-2-butyl-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate?

The canonical SMILES for [3-[[4-amino-2-butyl-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate is C#CC(=O)NCCCOCCCc1ccc2nc(N)c3nc(CCCC)n(Cc4cccc(OP(=O)(O)O)c4O)c3c2c1.

What is the InChIKey of [3-[[4-amino-2-butyl-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate?

The InChIKey is SMBIXAIJYYQHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N5O7P/c1-3-5-12-25-34-27-28(35(25)19-21-10-6-11-24(29(21)37)42-43(38,39)40)22-18-20(13-14-23(22)33-30(27)31)9-7-16-41-17-8-15-32-26(36)4-2/h2,6,10-11,13-14,18,37H,3,5,7-9,12,15-17,19H2,1H3,(H2,31,33)(H,32,36)(H2,38,39,40).

What are the key properties of [3-[[4-amino-2-butyl-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate?

[3-[[4-amino-2-butyl-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 609.62 g/mol, XLogP of 3.82, 15 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-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 158562204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).