[3-[[4-amino-2-butyl-7-[3-[3-[(2-chloroacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate

C29H37ClN5O7P — CID 159856081

About [3-[[4-amino-2-butyl-7-[3-[3-[(2-chloroacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate

[3-[[4-amino-2-butyl-7-[3-[3-[(2-chloroacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate (PubChem CID 159856081) has the molecular formula C29H37ClN5O7P and a molecular weight of 634.07 g/mol. Its IUPAC name is [3-[[4-amino-2-butyl-7-[3-[3-[(2-chloroacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[4-amino-2-butyl-7-[3-[3-[(2-chloroacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
• PubChem CID: 159856081
• Molecular Formula: C29H37ClN5O7P
• Molecular Weight: 634.07 g/mol
• Exact Mass: 633.21
• IUPAC Name: [3-[[4-amino-2-butyl-7-[3-[3-[(2-chloroacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
• SMILES: CCCCc1nc2c(N)nc3cc(CCCOCCCNC(=O)CCl)ccc3c2n1Cc1cccc(OP(=O)(O)O)c1O
• InChI: InChI=1S/C29H37ClN5O7P/c1-2-3-10-24-34-26-27(35(24)18-20-8-4-9-23(28(20)37)42-43(38,39)40)21-12-11-19(16-22(21)33-29(26)31)7-5-14-41-15-6-13-32-25(36)17-30/h4,8-9,11-12,16,37H,2-3,5-7,10,13-15,17-18H2,1H3,(H2,31,33)(H,32,36)(H2,38,39,40)
• InChIKey: IIEKLHAXVIBBCE-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 182.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.07
LogP ≤ 5	4.43
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-[[4-amino-2-butyl-7-[3-[3-[(2-chloroacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate (CID 159856081) is [3-[[4-amino-2-butyl-7-[3-[3-[(2-chloroacetyl)amino]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-7-[3-[3-[(2-chloroacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate?

The canonical SMILES for [3-[[4-amino-2-butyl-7-[3-[3-[(2-chloroacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate is CCCCc1nc2c(N)nc3cc(CCCOCCCNC(=O)CCl)ccc3c2n1Cc1cccc(OP(=O)(O)O)c1O.

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

The InChIKey is IIEKLHAXVIBBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN5O7P/c1-2-3-10-24-34-26-27(35(24)18-20-8-4-9-23(28(20)37)42-43(38,39)40)21-12-11-19(16-22(21)33-29(26)31)7-5-14-41-15-6-13-32-25(36)17-30/h4,8-9,11-12,16,37H,2-3,5-7,10,13-15,17-18H2,1H3,(H2,31,33)(H,32,36)(H2,38,39,40).

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

[3-[[4-amino-2-butyl-7-[3-[3-[(2-chloroacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 634.07 g/mol, XLogP of 4.43, 16 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-[3-[3-[(2-chloroacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 159856081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).