[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate

C42H50N8O11 — CID 58122308

IUPAC[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate
SMILESCCOCc1nc2c(NC(=O)COCC(=O)OCOC(=O)COCC(=O)Nc3nc4ccccc4c4c3nc(CC)n4CC(C)(C)O)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C42H50N8O11/c1-7-29-45-35-37(49(29)22-41(3,4)55)25-13-9-11-15-27(25)43-39(35)47-31(51)18-58-20-33(53)60-24-61-34(54)21-59-19-32(52)48-40-36-38(26-14-10-12-16-28(26)44-40)50(23-42(5,6)56)30(46-36)17-57-8-2/h9-16,55-56H,7-8,17-24H2,1-6H3,(H,43,47,51)(H,44,48,52)
InChIKeyJJAXXXQGOMUAOJ-UHFFFAOYSA-N
MW842.91 g/mol
LogP3.78
Rot. Bonds20

About [2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate

[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate (PubChem CID 58122308) has the molecular formula C42H50N8O11 and a molecular weight of 842.91 g/mol. Its IUPAC name is [2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate.

Molecular Properties

Compound Name[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate
PubChem CID58122308
Molecular FormulaC42H50N8O11
Molecular Weight842.91 g/mol
Exact Mass842.36
IUPAC Name[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate
SMILESCCOCc1nc2c(NC(=O)COCC(=O)OCOC(=O)COCC(=O)Nc3nc4ccccc4c4c3nc(CC)n4CC(C)(C)O)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C42H50N8O11/c1-7-29-45-35-37(49(29)22-41(3,4)55)25-13-9-11-15-27(25)43-39(35)47-31(51)18-58-20-33(53)60-24-61-34(54)21-59-19-32(52)48-40-36-38(26-14-10-12-16-28(26)44-40)50(23-42(5,6)56)30(46-36)17-57-8-2/h9-16,55-56H,7-8,17-24H2,1-6H3,(H,43,47,51)(H,44,48,52)
InChIKeyJJAXXXQGOMUAOJ-UHFFFAOYSA-N
XLogP3.78
TPSA240.37 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.91
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate with MolForge

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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]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate?
The IUPAC name of [2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate (CID 58122308) is [2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate.
What is the SMILES notation for [2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate?
The canonical SMILES for [2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate is CCOCc1nc2c(NC(=O)COCC(=O)OCOC(=O)COCC(=O)Nc3nc4ccccc4c4c3nc(CC)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]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate?
The InChIKey is JJAXXXQGOMUAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N8O11/c1-7-29-45-35-37(49(29)22-41(3,4)55)25-13-9-11-15-27(25)43-39(35)47-31(51)18-58-20-33(53)60-24-61-34(54)21-59-19-32(52)48-40-36-38(26-14-10-12-16-28(26)44-40)50(23-42(5,6)56)30(46-36)17-57-8-2/h9-16,55-56H,7-8,17-24H2,1-6H3,(H,43,47,51)(H,44,48,52).
What are the key properties of [2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate?
[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate has a molecular weight of 842.91 g/mol, XLogP of 3.78, 20 rotatable bonds, 4 hydrogen bond donors, and 17 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]amino]-2-oxoethoxy]acetyl]oxymethyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate is sourced from PubChem (CID 58122308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).