[2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide

C81H98Br3N15O18P2 — CID 159864341

IUPAC[2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide
SMILESCCCCc1nc2c(N)nc3cc(CCOCCNC(=O)CBr)ccc3c2n1Cc1cc(O)ccc1O.CCCCc1nc2c(N)nc3cc(CCOCCNC(=O)CBr)ccc3c2n1Cc1cccc(O)c1OP(=O)(O)O.CCCCc1nc2c(N)nc3cc(CCOCCNC(=O)CBr)ccc3c2n1Cc1cccc(OP(=O)(O)O)c1O
InChIInChI=1S/2C27H33BrN5O7P.C27H32BrN5O4/c1-2-3-7-22-32-24-25(33(22)16-18-5-4-6-21(26(18)35)40-41(36,37)38)19-9-8-17(14-20(19)31-27(24)29)10-12-39-13-11-30-23(34)15-28;1-2-3-7-22-32-24-25(33(22)16-18-5-4-6-21(34)26(18)40-41(36,37)38)19-9-8-17(14-20(19)31-27(24)29)10-12-39-13-11-30-23(35)15-28;1-2-3-4-23-32-25-26(33(23)16-18-14-19(34)6-8-22(18)35)20-7-5-17(13-21(20)31-27(25)29)9-11-37-12-10-30-24(36)15-28/h4-6,8-9,14,35H,2-3,7,10-13,15-16H2,1H3,(H2,29,31)(H,30,34)(H2,36,37,38);4-6,8-9,14,34H,2-3,7,10-13,15-16H2,1H3,(H2,29,31)(H,30,35)(H2,36,37,38);5-8,13-14,34-35H,2-4,9-12,15-16H2,1H3,(H2,29,31)(H,30,36)
InChIKeyNRNUKJRBPCQNMO-UHFFFAOYSA-N
MW1871.42 g/mol
LogP11.65
Rot. Bonds40

About [2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide

[2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide (PubChem CID 159864341) has the molecular formula C81H98Br3N15O18P2 and a molecular weight of 1871.42 g/mol. Its IUPAC name is [2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide.

Molecular Properties

Compound Name[2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide
PubChem CID159864341
Molecular FormulaC81H98Br3N15O18P2
Molecular Weight1871.42 g/mol
Exact Mass1867.42
IUPAC Name[2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide
SMILESCCCCc1nc2c(N)nc3cc(CCOCCNC(=O)CBr)ccc3c2n1Cc1cc(O)ccc1O.CCCCc1nc2c(N)nc3cc(CCOCCNC(=O)CBr)ccc3c2n1Cc1cccc(O)c1OP(=O)(O)O.CCCCc1nc2c(N)nc3cc(CCOCCNC(=O)CBr)ccc3c2n1Cc1cccc(OP(=O)(O)O)c1O
InChIInChI=1S/2C27H33BrN5O7P.C27H32BrN5O4/c1-2-3-7-22-32-24-25(33(22)16-18-5-4-6-21(26(18)35)40-41(36,37)38)19-9-8-17(14-20(19)31-27(24)29)10-12-39-13-11-30-23(34)15-28;1-2-3-7-22-32-24-25(33(22)16-18-5-4-6-21(34)26(18)40-41(36,37)38)19-9-8-17(14-20(19)31-27(24)29)10-12-39-13-11-30-23(35)15-28;1-2-3-4-23-32-25-26(33(23)16-18-14-19(34)6-8-22(18)35)20-7-5-17(13-21(20)31-27(25)29)9-11-37-12-10-30-24(36)15-28/h4-6,8-9,14,35H,2-3,7,10-13,15-16H2,1H3,(H2,29,31)(H,30,34)(H2,36,37,38);4-6,8-9,14,34H,2-3,7,10-13,15-16H2,1H3,(H2,29,31)(H,30,35)(H2,36,37,38);5-8,13-14,34-35H,2-4,9-12,15-16H2,1H3,(H2,29,31)(H,30,36)
InChIKeyNRNUKJRBPCQNMO-UHFFFAOYSA-N
XLogP11.65
TPSA499.62 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001871.42
LogP ≤ 511.65
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide with MolForge

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Related Compounds

[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
2-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol;[2-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
CID 161113391
[3-[[4-amino-2-butyl-7-[3-[3-[(2-iodoacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 159165471
[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
[2-[[4-amino-2-butyl-7-[3-[3-[(2-iodoacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
CID 159165472
[3-[[4-amino-2-butyl-7-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
CID 149489328
[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
[2-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
CID 157100243
[2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
CID 149065054
N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]-2-iodoacetamide
CID 160710706
(2,5-dioxopyrrolidin-1-yl) 5-[3-[3-[4-amino-2-butyl-1-[(2-hydroxy-3-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propylamino]-5-oxopentanoate
CID 159682832
(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethylamino]-4-oxobutanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethylamino]-4-oxobutanoate;(2,5-dioxopyrrolidin-1-yl) 4-[2-[2-[4-amino-2-butyl-1-[(3-methyl-4-phosphonooxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethylamino]-4-oxobutanoate
CID 158838481

Frequently Asked Questions

What is the IUPAC name of [2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide?
The IUPAC name of [2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide (CID 159864341) is [2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide.
What is the SMILES notation for [2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide?
The canonical SMILES for [2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide is CCCCc1nc2c(N)nc3cc(CCOCCNC(=O)CBr)ccc3c2n1Cc1cc(O)ccc1O.CCCCc1nc2c(N)nc3cc(CCOCCNC(=O)CBr)ccc3c2n1Cc1cccc(O)c1OP(=O)(O)O.CCCCc1nc2c(N)nc3cc(CCOCCNC(=O)CBr)ccc3c2n1Cc1cccc(OP(=O)(O)O)c1O.
What is the InChIKey of [2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide?
The InChIKey is NRNUKJRBPCQNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H33BrN5O7P.C27H32BrN5O4/c1-2-3-7-22-32-24-25(33(22)16-18-5-4-6-21(26(18)35)40-41(36,37)38)19-9-8-17(14-20(19)31-27(24)29)10-12-39-13-11-30-23(34)15-28;1-2-3-7-22-32-24-25(33(22)16-18-5-4-6-21(34)26(18)40-41(36,37)38)19-9-8-17(14-20(19)31-27(24)29)10-12-39-13-11-30-23(35)15-28;1-2-3-4-23-32-25-26(33(23)16-18-14-19(34)6-8-22(18)35)20-7-5-17(13-21(20)31-27(25)29)9-11-37-12-10-30-24(36)15-28/h4-6,8-9,14,35H,2-3,7,10-13,15-16H2,1H3,(H2,29,31)(H,30,34)(H2,36,37,38);4-6,8-9,14,34H,2-3,7,10-13,15-16H2,1H3,(H2,29,31)(H,30,35)(H2,36,37,38);5-8,13-14,34-35H,2-4,9-12,15-16H2,1H3,(H2,29,31)(H,30,36).
What are the key properties of [2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide?
[2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide has a molecular weight of 1871.42 g/mol, XLogP of 11.65, 40 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate;[3-[[4-amino-7-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethyl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate;N-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]-2-bromoacetamide is sourced from PubChem (CID 159864341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).