3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol

C26H29N5O4 — CID 157100241

IUPAC3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
SMILESCCCCc1nc2c(N)nc3cc(CCOCCN=C=O)ccc3c2n1Cc1cccc(O)c1O
InChIInChI=1S/C26H29N5O4/c1-2-3-7-22-30-23-24(31(22)15-18-5-4-6-21(33)25(18)34)19-9-8-17(14-20(19)29-26(23)27)10-12-35-13-11-28-16-32/h4-6,8-9,14,33-34H,2-3,7,10-13,15H2,1H3,(H2,27,29)
InChIKeyTXLAOWWYQNSAHI-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.86
Rot. Bonds11

About 3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol

3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol (PubChem CID 157100241) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
PubChem CID157100241
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
SMILESCCCCc1nc2c(N)nc3cc(CCOCCN=C=O)ccc3c2n1Cc1cccc(O)c1O
InChIInChI=1S/C26H29N5O4/c1-2-3-7-22-30-23-24(31(22)15-18-5-4-6-21(33)25(18)34)19-9-8-17(14-20(19)29-26(23)27)10-12-35-13-11-28-16-32/h4-6,8-9,14,33-34H,2-3,7,10-13,15H2,1H3,(H2,27,29)
InChIKeyTXLAOWWYQNSAHI-UHFFFAOYSA-N
XLogP3.86
TPSA135.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
CID 157100243
3-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
CID 158768527
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-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
CID 149065054
3-[[4-amino-2-butyl-7-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
CID 162040396
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
2-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,4-diol
CID 162016607
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-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 158178184
3-[[4-amino-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
CID 161081613
1-[4-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]-3-methylbutoxy]-2-methylbutan-2-yl]pyrrole-2,5-dione
CID 153389010
[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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol (CID 157100241) is 3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol is CCCCc1nc2c(N)nc3cc(CCOCCN=C=O)ccc3c2n1Cc1cccc(O)c1O.
What is the InChIKey of 3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?
The InChIKey is TXLAOWWYQNSAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-2-3-7-22-30-23-24(31(22)15-18-5-4-6-21(33)25(18)34)19-9-8-17(14-20(19)29-26(23)27)10-12-35-13-11-28-16-32/h4-6,8-9,14,33-34H,2-3,7,10-13,15H2,1H3,(H2,27,29).
What are the key properties of 3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?
3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol has a molecular weight of 475.55 g/mol, XLogP of 3.86, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 157100241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).