tert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate

C54H64N6O7S — CID 176656358

IUPACtert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate
SMILESCCOCc1nc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3cc(Cc4ccc(CCN(C)C)cc4)ccc3c2n1CC(C)(C)OCCNS(=O)(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C54H64N6O7S/c1-9-64-37-47-57-48-49(60(47)38-53(5,6)65-34-32-55-68(62,63)67-51(61)66-52(2,3)4)45-30-29-41(35-40-27-25-39(26-28-40)31-33-59(7)8)36-46(45)56-50(48)58-54(42-19-13-10-14-20-42,43-21-15-11-16-22-43)44-23-17-12-18-24-44/h10-30,36,55H,9,31-35,37-38H2,1-8H3,(H,56,58)
InChIKeyLRVVSCCBYROJNQ-UHFFFAOYSA-N
MW941.21 g/mol
LogP9.80
Rot. Bonds21

About tert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate

tert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate (PubChem CID 176656358) has the molecular formula C54H64N6O7S and a molecular weight of 941.21 g/mol. Its IUPAC name is tert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate.

Molecular Properties

Compound Nametert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate
PubChem CID176656358
Molecular FormulaC54H64N6O7S
Molecular Weight941.21 g/mol
Exact Mass940.46
IUPAC Nametert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate
SMILESCCOCc1nc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3cc(Cc4ccc(CCN(C)C)cc4)ccc3c2n1CC(C)(C)OCCNS(=O)(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C54H64N6O7S/c1-9-64-37-47-57-48-49(60(47)38-53(5,6)65-34-32-55-68(62,63)67-51(61)66-52(2,3)4)45-30-29-41(35-40-27-25-39(26-28-40)31-33-59(7)8)36-46(45)56-50(48)58-54(42-19-13-10-14-20-42,43-21-15-11-16-22-43)44-23-17-12-18-24-44/h10-30,36,55H,9,31-35,37-38H2,1-8H3,(H,56,58)
InChIKeyLRVVSCCBYROJNQ-UHFFFAOYSA-N
XLogP9.80
TPSA146.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.21
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate with MolForge

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Related Compounds

2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid
CID 176885322
2-[1-[7-benzyl-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamic acid
CID 176885325
tert-butyl N-[4-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 176656337
2-(ethoxymethyl)-1-propyl-N-tritylimidazo[4,5-c]quinolin-4-amine
CID 175112105
tert-butyl N-[[1-[4-[1-[2-(ethoxymethyl)-4-(methylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutyl]triazol-4-yl]methyl]carbamate
CID 171560959
2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-2-methylpropanamide
CID 138719993
benzyl N-[1-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 146490380
tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate
CID 146490315
N'-[1-[4-amino-7-benzyl-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]propane-1,3-diamine
CID 175941283
2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-methylbutanamide
CID 138719996
benzyl 3-[[7-benzyl-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]methyl]cyclobutane-1-carboxylate
CID 176656369
[1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-bromo-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] tert-butyl carbonate
CID 176885324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate?
The IUPAC name of tert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate (CID 176656358) is tert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate.
What is the SMILES notation for tert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate?
The canonical SMILES for tert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate is CCOCc1nc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc3cc(Cc4ccc(CCN(C)C)cc4)ccc3c2n1CC(C)(C)OCCNS(=O)(=O)OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate?
The InChIKey is LRVVSCCBYROJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N6O7S/c1-9-64-37-47-57-48-49(60(47)38-53(5,6)65-34-32-55-68(62,63)67-51(61)66-52(2,3)4)45-30-29-41(35-40-27-25-39(26-28-40)31-33-59(7)8)36-46(45)56-50(48)58-54(42-19-13-10-14-20-42,43-21-15-11-16-22-43)44-23-17-12-18-24-44/h10-30,36,55H,9,31-35,37-38H2,1-8H3,(H,56,58).
What are the key properties of tert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate?
tert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate has a molecular weight of 941.21 g/mol, XLogP of 9.80, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[7-[[4-[2-(dimethylamino)ethyl]phenyl]methyl]-2-(ethoxymethyl)-4-(tritylamino)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylsulfamoyl carbonate is sourced from PubChem (CID 176656358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).