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

C23H23N5O2S — CID 162040396

IUPAC3-[[4-amino-2-butyl-7-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
SMILESCCCCc1nc2c(N)nc3cc(CN=C=S)ccc3c2n1Cc1cccc(O)c1O
InChIInChI=1S/C23H23N5O2S/c1-2-3-7-19-27-20-21(28(19)12-15-5-4-6-18(29)22(15)30)16-9-8-14(11-25-13-31)10-17(16)26-23(20)24/h4-6,8-10,29-30H,2-3,7,11-12H2,1H3,(H2,24,26)
InChIKeyPBTZXRQMGBTXGG-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.57
Rot. Bonds7

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

3-[[4-amino-2-butyl-7-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol (PubChem CID 162040396) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 3-[[4-amino-2-butyl-7-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[4-amino-2-butyl-7-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
PubChem CID162040396
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name3-[[4-amino-2-butyl-7-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
SMILESCCCCc1nc2c(N)nc3cc(CN=C=S)ccc3c2n1Cc1cccc(O)c1O
InChIInChI=1S/C23H23N5O2S/c1-2-3-7-19-27-20-21(28(19)12-15-5-4-6-18(29)22(15)30)16-9-8-14(11-25-13-31)10-17(16)26-23(20)24/h4-6,8-10,29-30H,2-3,7,11-12H2,1H3,(H2,24,26)
InChIKeyPBTZXRQMGBTXGG-UHFFFAOYSA-N
XLogP4.57
TPSA109.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
CID 157100241
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-8-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
CID 161081613
[2-[[4-amino-2-butyl-7-[2-(2-isothiocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
CID 149065054
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
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
3-[[4-amino-2-butyl-8-[3-(3-isocyanatopropoxy)propyl]imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol
CID 158768527
[2-[[4-amino-2-butyl-7-[2-(2-isocyanatoethoxy)ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
CID 157100243
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
2-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]benzene-1,4-diol
CID 153143132
[2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
CID 158211188
[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-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[4-amino-2-butyl-7-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol (CID 162040396) is 3-[[4-amino-2-butyl-7-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[4-amino-2-butyl-7-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[4-amino-2-butyl-7-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol is CCCCc1nc2c(N)nc3cc(CN=C=S)ccc3c2n1Cc1cccc(O)c1O.
What is the InChIKey of 3-[[4-amino-2-butyl-7-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?
The InChIKey is PBTZXRQMGBTXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-2-3-7-19-27-20-21(28(19)12-15-5-4-6-18(29)22(15)30)16-9-8-14(11-25-13-31)10-17(16)26-23(20)24/h4-6,8-10,29-30H,2-3,7,11-12H2,1H3,(H2,24,26).
What are the key properties of 3-[[4-amino-2-butyl-7-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol?
3-[[4-amino-2-butyl-7-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol has a molecular weight of 433.54 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-2-butyl-7-(isothiocyanatomethyl)imidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 162040396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).