[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate

C21H23N4O5P — CID 147028427

IUPAC[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc(OP(=O)(O)O)c1O
InChIInChI=1S/C21H23N4O5P/c1-2-3-11-17-24-18-19(14-8-4-5-9-15(14)23-21(18)22)25(17)12-13-7-6-10-16(20(13)26)30-31(27,28)29/h4-10,26H,2-3,11-12H2,1H3,(H2,22,23)(H2,27,28,29)
InChIKeyAXCMWBDFSOQLTO-UHFFFAOYSA-N
MW442.41 g/mol
LogP3.73
Rot. Bonds7

About [3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate

[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate (PubChem CID 147028427) has the molecular formula C21H23N4O5P and a molecular weight of 442.41 g/mol. Its IUPAC name is [3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate
PubChem CID147028427
Molecular FormulaC21H23N4O5P
Molecular Weight442.41 g/mol
Exact Mass442.14
IUPAC Name[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc(OP(=O)(O)O)c1O
InChIInChI=1S/C21H23N4O5P/c1-2-3-11-17-24-18-19(14-8-4-5-9-15(14)23-21(18)22)25(17)12-13-7-6-10-16(20(13)26)30-31(27,28)29/h4-10,26H,2-3,11-12H2,1H3,(H2,22,23)(H2,27,28,29)
InChIKeyAXCMWBDFSOQLTO-UHFFFAOYSA-N
XLogP3.73
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[4-amino-2-butyl-8-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 160982924
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-chloroacetyl)amino]propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 159856081
[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-8-[3-[3-(prop-2-ynoylamino)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 158562204
CID 153388912
CID 153388912
[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-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]benzene-1,4-diol
CID 153143132
[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
(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-butyl-1-[(4-ethylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 134510359
[2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
CID 158211188

Frequently Asked Questions

What is the IUPAC name of [3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate?
The IUPAC name of [3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate (CID 147028427) is [3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate.
What is the SMILES notation for [3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate?
The canonical SMILES for [3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1cccc(OP(=O)(O)O)c1O.
What is the InChIKey of [3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate?
The InChIKey is AXCMWBDFSOQLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N4O5P/c1-2-3-11-17-24-18-19(14-8-4-5-9-15(14)23-21(18)22)25(17)12-13-7-6-10-16(20(13)26)30-31(27,28)29/h4-10,26H,2-3,11-12H2,1H3,(H2,22,23)(H2,27,28,29).
What are the key properties of [3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate?
[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 442.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 147028427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).