[4-[[4-amino-7-[3-[3-[(2-bromoacetyl)amino]propoxy]propyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide;N-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide

C89H113Br3N15O13P — CID 161226134

About [4-[[4-amino-7-[3-[3-[(2-bromoacetyl)amino]propoxy]propyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide;N-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide

[4-[[4-amino-7-[3-[3-[(2-bromoacetyl)amino]propoxy]propyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide;N-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide (PubChem CID 161226134) has the molecular formula C89H113Br3N15O13P and a molecular weight of 1871.66 g/mol. Its IUPAC name is [4-[[4-amino-7-[3-[3-[(2-bromoacetyl)amino]propoxy]propyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide;N-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide.

Molecular Properties

• Compound Name: [4-[[4-amino-7-[3-[3-[(2-bromoacetyl)amino]propoxy]propyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide;N-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide
• PubChem CID: 161226134
• Molecular Formula: C89H113Br3N15O13P
• Molecular Weight: 1871.66 g/mol
• Exact Mass: 1867.59
• IUPAC Name: [4-[[4-amino-7-[3-[3-[(2-bromoacetyl)amino]propoxy]propyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide;N-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide
• SMILES: CCCCc1nc2c(N)nc3cc(CCCOCCCNC(=O)CBr)ccc3c2n1Cc1ccc(O)c(C)c1.CCCCc1nc2c(N)nc3cc(CCCOCCCNC(=O)CBr)ccc3c2n1Cc1ccc(OP(=O)(O)O)c(C)c1.CCCCc1nc2c(N)nc3cc(CCCOCCCNC(=O)CBr)ccc3c2n1Cc1cccc(O)c1O
• InChI: InChI=1S/C30H39BrN5O6P.C30H38BrN5O3.C29H36BrN5O4/c1-3-4-8-26-35-28-29(36(26)19-22-10-12-25(20(2)16-22)42-43(38,39)40)23-11-9-21(17-24(23)34-30(28)32)7-5-14-41-15-6-13-33-27(37)18-31;1-3-4-8-26-35-28-29(36(26)19-22-10-12-25(37)20(2)16-22)23-11-9-21(17-24(23)34-30(28)32)7-5-14-39-15-6-13-33-27(38)18-31;1-2-3-10-24-34-26-27(35(24)18-20-8-4-9-23(36)28(20)38)21-12-11-19(16-22(21)33-29(26)31)7-5-14-39-15-6-13-32-25(37)17-30/h9-12,16-17H,3-8,13-15,18-19H2,1-2H3,(H2,32,34)(H,33,37)(H2,38,39,40);9-12,16-17,37H,3-8,13-15,18-19H2,1-2H3,(H2,32,34)(H,33,38);4,8-9,11-12,16,36,38H,2-3,5-7,10,13-15,17-18H2,1H3,(H2,31,33)(H,32,37)
• InChIKey: UYDMSDOHKJUSPF-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 412.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 44
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1871.66
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-amino-7-[3-[3-[(2-bromoacetyl)amino]propoxy]propyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide;N-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide?

The IUPAC name of [4-[[4-amino-7-[3-[3-[(2-bromoacetyl)amino]propoxy]propyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide;N-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide (CID 161226134) is [4-[[4-amino-7-[3-[3-[(2-bromoacetyl)amino]propoxy]propyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide;N-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide.

What is the SMILES notation for [4-[[4-amino-7-[3-[3-[(2-bromoacetyl)amino]propoxy]propyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide;N-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide?

The canonical SMILES for [4-[[4-amino-7-[3-[3-[(2-bromoacetyl)amino]propoxy]propyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide;N-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide is CCCCc1nc2c(N)nc3cc(CCCOCCCNC(=O)CBr)ccc3c2n1Cc1ccc(O)c(C)c1.CCCCc1nc2c(N)nc3cc(CCCOCCCNC(=O)CBr)ccc3c2n1Cc1ccc(OP(=O)(O)O)c(C)c1.CCCCc1nc2c(N)nc3cc(CCCOCCCNC(=O)CBr)ccc3c2n1Cc1cccc(O)c1O.

What is the InChIKey of [4-[[4-amino-7-[3-[3-[(2-bromoacetyl)amino]propoxy]propyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide;N-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide?

The InChIKey is UYDMSDOHKJUSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN5O6P.C30H38BrN5O3.C29H36BrN5O4/c1-3-4-8-26-35-28-29(36(26)19-22-10-12-25(20(2)16-22)42-43(38,39)40)23-11-9-21(17-24(23)34-30(28)32)7-5-14-41-15-6-13-33-27(37)18-31;1-3-4-8-26-35-28-29(36(26)19-22-10-12-25(37)20(2)16-22)23-11-9-21(17-24(23)34-30(28)32)7-5-14-39-15-6-13-33-27(38)18-31;1-2-3-10-24-34-26-27(35(24)18-20-8-4-9-23(36)28(20)38)21-12-11-19(16-22(21)33-29(26)31)7-5-14-39-15-6-13-32-25(37)17-30/h9-12,16-17H,3-8,13-15,18-19H2,1-2H3,(H2,32,34)(H,33,37)(H2,38,39,40);9-12,16-17,37H,3-8,13-15,18-19H2,1-2H3,(H2,32,34)(H,33,38);4,8-9,11-12,16,36,38H,2-3,5-7,10,13-15,17-18H2,1H3,(H2,31,33)(H,32,37).

What are the key properties of [4-[[4-amino-7-[3-[3-[(2-bromoacetyl)amino]propoxy]propyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide;N-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide?

[4-[[4-amino-7-[3-[3-[(2-bromoacetyl)amino]propoxy]propyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide;N-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide has a molecular weight of 1871.66 g/mol, XLogP of 15.43, 44 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-amino-7-[3-[3-[(2-bromoacetyl)amino]propoxy]propyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide;N-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-bromoacetamide is sourced from PubChem (CID 161226134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).