benzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate

C30H36N6O5S — CID 151070236

IUPACbenzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1nc2c(N)nc3ccccc3c2n1CCCCN(C(C)=O)C1CS(=O)(=O)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H36N6O5S/c1-3-34(30(38)41-18-22-11-5-4-6-12-22)17-26-33-27-28(24-13-7-8-14-25(24)32-29(27)31)36(26)16-10-9-15-35(21(2)37)23-19-42(39,40)20-23/h4-8,11-14,23H,3,9-10,15-20H2,1-2H3,(H2,31,32)
InChIKeyMHZDIFKOHPLXKL-UHFFFAOYSA-N
MW592.72 g/mol
LogP3.75
Rot. Bonds11

About benzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate

benzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate (PubChem CID 151070236) has the molecular formula C30H36N6O5S and a molecular weight of 592.72 g/mol. Its IUPAC name is benzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
PubChem CID151070236
Molecular FormulaC30H36N6O5S
Molecular Weight592.72 g/mol
Exact Mass592.25
IUPAC Namebenzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1nc2c(N)nc3ccccc3c2n1CCCCN(C(C)=O)C1CS(=O)(=O)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H36N6O5S/c1-3-34(30(38)41-18-22-11-5-4-6-12-22)17-26-33-27-28(24-13-7-8-14-25(24)32-29(27)31)36(26)16-10-9-15-35(21(2)37)23-19-42(39,40)20-23/h4-8,11-14,23H,3,9-10,15-20H2,1-2H3,(H2,31,32)
InChIKeyMHZDIFKOHPLXKL-UHFFFAOYSA-N
XLogP3.75
TPSA140.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-amino-1-(6-amino-5,9-dioxodecyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylacetamide
CID 159437224
2-ethyl-1-[4-[methyl(thietan-3-yl)amino]butyl]imidazo[4,5-c]quinolin-4-amine
CID 138461549
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate
CID 25106691
1-[4-(4-amino-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]-1-methoxyurea
CID 58869094
2-(aminomethyl)-1-[4-[methyl(oxan-4-yl)amino]butyl]imidazo[4,5-c]quinolin-4-amine
CID 167045867
1-(4-cyclohexylsulfanylbutyl)-2-ethylimidazo[4,5-c]quinolin-4-amine
CID 10237391
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
2-butyl-1-[4-[(4-ethylphenyl)methyl-methylamino]butyl]imidazo[4,5-c]quinolin-4-amine
CID 167298983
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide
CID 175017580
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 163909468
4-(4-amino-2-propylimidazo[4,5-c]quinolin-1-yl)butanoic acid
CID 141281240
N-[3-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]propyl]-2-chloroacetamide
CID 172692306

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?
The IUPAC name of benzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate (CID 151070236) is benzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate.
What is the SMILES notation for benzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?
The canonical SMILES for benzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate is CCN(Cc1nc2c(N)nc3ccccc3c2n1CCCCN(C(C)=O)C1CS(=O)(=O)C1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?
The InChIKey is MHZDIFKOHPLXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5S/c1-3-34(30(38)41-18-22-11-5-4-6-12-22)17-26-33-27-28(24-13-7-8-14-25(24)32-29(27)31)36(26)16-10-9-15-35(21(2)37)23-19-42(39,40)20-23/h4-8,11-14,23H,3,9-10,15-20H2,1-2H3,(H2,31,32).
What are the key properties of benzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate?
benzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate has a molecular weight of 592.72 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-[4-[acetyl-(1,1-dioxothietan-3-yl)amino]butyl]-4-aminoimidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 151070236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).