3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol

C22H25N5O2 — CID 161081613

IUPAC3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
SMILESCCCCc1nc2c(N)nc3ccc(CN)cc3c2n1Cc1cccc(O)c1O
InChIInChI=1S/C22H25N5O2/c1-2-3-7-18-26-19-20(27(18)12-14-5-4-6-17(28)21(14)29)15-10-13(11-23)8-9-16(15)25-22(19)24/h4-6,8-10,28-29H,2-3,7,11-12,23H2,1H3,(H2,24,25)
InChIKeyLXCPVYWXANUCQQ-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.43
Rot. Bonds6

About 3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol

3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol (PubChem CID 161081613) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
PubChem CID161081613
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
SMILESCCCCc1nc2c(N)nc3ccc(CN)cc3c2n1Cc1cccc(O)c1O
InChIInChI=1S/C22H25N5O2/c1-2-3-7-18-26-19-20(27(18)12-14-5-4-6-17(28)21(14)29)15-10-13(11-23)8-9-16(15)25-22(19)24/h4-6,8-10,28-29H,2-3,7,11-12,23H2,1H3,(H2,24,25)
InChIKeyLXCPVYWXANUCQQ-UHFFFAOYSA-N
XLogP3.43
TPSA123.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
CID 158768527
3-[[4-amino-2-butyl-7-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
CID 162040396
3-[[4-amino-2-butyl-7-(2-methylbutan-2-yl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
CID 153388972
3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
CID 157100241
1-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]pyrrole-2,5-dione
CID 158391237
2-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]benzene-1,4-diol
CID 153143132
[3-[[4-amino-2-butyl-8-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 160982924
N-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]-2-iodoacetamide
CID 159269402
1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-8-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]propoxy]propyl]pyrrole-2,5-dione
CID 159633354
[3-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 147028427
2-butyl-1-[(4-ethylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 134510359
7-N-[[4-(aminomethyl)phenyl]methyl]-1-benzyl-2-butylimidazo[4,5-c]quinoline-4,7-diamine;ethane
CID 169185513

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol (CID 161081613) is 3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol is CCCCc1nc2c(N)nc3ccc(CN)cc3c2n1Cc1cccc(O)c1O.
What is the InChIKey of 3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?
The InChIKey is LXCPVYWXANUCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-2-3-7-18-26-19-20(27(18)12-14-5-4-6-17(28)21(14)29)15-10-13(11-23)8-9-16(15)25-22(19)24/h4-6,8-10,28-29H,2-3,7,11-12,23H2,1H3,(H2,24,25).
What are the key properties of 3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?
3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol has a molecular weight of 391.48 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 161081613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).