2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate

C40H50N8O9 — CID 58922203

IUPAC2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
SMILESCCOCc1nc2c(NC(=O)OCCOCCOC(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C40H50N8O9/c1-7-53-21-29-43-31-33(47(29)23-39(3,4)51)25-13-9-11-15-27(25)41-35(31)45-37(49)56-19-17-55-18-20-57-38(50)46-36-32-34(26-14-10-12-16-28(26)42-36)48(24-40(5,6)52)30(44-32)22-54-8-2/h9-16,51-52H,7-8,17-24H2,1-6H3,(H,41,45,49)(H,42,46,50)
InChIKeyBSQXNRQBDUAFRI-UHFFFAOYSA-N
MW786.89 g/mol
LogP5.91
Rot. Bonds18

About 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate

2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate (PubChem CID 58922203) has the molecular formula C40H50N8O9 and a molecular weight of 786.89 g/mol. Its IUPAC name is 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate.

Molecular Properties

Compound Name2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
PubChem CID58922203
Molecular FormulaC40H50N8O9
Molecular Weight786.89 g/mol
Exact Mass786.37
IUPAC Name2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
SMILESCCOCc1nc2c(NC(=O)OCCOCCOC(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C40H50N8O9/c1-7-53-21-29-43-31-33(47(29)23-39(3,4)51)25-13-9-11-15-27(25)41-35(31)45-37(49)56-19-17-55-18-20-57-38(50)46-36-32-34(26-14-10-12-16-28(26)42-36)48(24-40(5,6)52)30(44-32)22-54-8-2/h9-16,51-52H,7-8,17-24H2,1-6H3,(H,41,45,49)(H,42,46,50)
InChIKeyBSQXNRQBDUAFRI-UHFFFAOYSA-N
XLogP5.91
TPSA206.23 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.89
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate with MolForge

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Related Compounds

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2-[[2-[2-(2-Methoxyethoxy)ethoxymethyl]-3-(quinolin-2-ylmethyl)benzimidazol-1-ium-1-yl]methyl]quinoline chloride
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3-(2-(1-(4-Amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-yloxy)ethylamino)propan-1-ol
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1-[2-(2-Aminoethoxy)-2-methylpropyl]-2-pentylimidazo[4,5-c]quinolin-4-amine
CID 118451580
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CID 118451585
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CID 118451670
N-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylacetamide
CID 46834249
1-(2,2-Dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine
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TLR7 agonist 16
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CID 164926404

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
The IUPAC name of 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate (CID 58922203) is 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate.
What is the SMILES notation for 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
The canonical SMILES for 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate is CCOCc1nc2c(NC(=O)OCCOCCOC(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)nc3ccccc3c2n1CC(C)(C)O.
What is the InChIKey of 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
The InChIKey is BSQXNRQBDUAFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N8O9/c1-7-53-21-29-43-31-33(47(29)23-39(3,4)51)25-13-9-11-15-27(25)41-35(31)45-37(49)56-19-17-55-18-20-57-38(50)46-36-32-34(26-14-10-12-16-28(26)42-36)48(24-40(5,6)52)30(44-32)22-54-8-2/h9-16,51-52H,7-8,17-24H2,1-6H3,(H,41,45,49)(H,42,46,50).
What are the key properties of 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate has a molecular weight of 786.89 g/mol, XLogP of 5.91, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxy]ethoxy]ethyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate is sourced from PubChem (CID 58922203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).