2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate

C59H80N8O14 — CID 58122306

IUPAC2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate
SMILESCCOCc1nc2c(NC(=O)COCC(=O)OCCCCCC(=O)OCCOCCOC(=O)CCCCCOC(=O)COCC(=O)Nc3nc4ccccc4c4c3nc(CC)n4CC(C)(C)C)nc3ccccc3c2n1CC(C)(C)C
InChIInChI=1S/C59H80N8O14/c1-9-44-62-52-54(66(44)38-58(3,4)5)40-21-15-17-23-42(40)60-56(52)64-46(68)34-76-36-50(72)78-27-19-11-13-25-48(70)80-31-29-75-30-32-81-49(71)26-14-12-20-28-79-51(73)37-77-35-47(69)65-57-53-55(41-22-16-18-24-43(41)61-57)67(39-59(6,7)8)45(63-53)33-74-10-2/h15-18,21-24H,9-14,19-20,25-39H2,1-8H3,(H,60,64,68)(H,61,65,69)
InChIKeyZUPGBCWAAPEJGT-UHFFFAOYSA-N
MW1125.33 g/mol
LogP8.59
Rot. Bonds34

About 2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate

2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate (PubChem CID 58122306) has the molecular formula C59H80N8O14 and a molecular weight of 1125.33 g/mol. Its IUPAC name is 2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate.

Molecular Properties

Compound Name2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate
PubChem CID58122306
Molecular FormulaC59H80N8O14
Molecular Weight1125.33 g/mol
Exact Mass1124.58
IUPAC Name2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate
SMILESCCOCc1nc2c(NC(=O)COCC(=O)OCCCCCC(=O)OCCOCCOC(=O)CCCCCOC(=O)COCC(=O)Nc3nc4ccccc4c4c3nc(CC)n4CC(C)(C)C)nc3ccccc3c2n1CC(C)(C)C
InChIInChI=1S/C59H80N8O14/c1-9-44-62-52-54(66(44)38-58(3,4)5)40-21-15-17-23-42(40)60-56(52)64-46(68)34-76-36-50(72)78-27-19-11-13-25-48(70)80-31-29-75-30-32-81-49(71)26-14-12-20-28-79-51(73)37-77-35-47(69)65-57-53-55(41-22-16-18-24-43(41)61-57)67(39-59(6,7)8)45(63-53)33-74-10-2/h15-18,21-24H,9-14,19-20,25-39H2,1-8H3,(H,60,64,68)(H,61,65,69)
InChIKeyZUPGBCWAAPEJGT-UHFFFAOYSA-N
XLogP8.59
TPSA261.74 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.33
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate?
The IUPAC name of 2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate (CID 58122306) is 2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate.
What is the SMILES notation for 2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate?
The canonical SMILES for 2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate is CCOCc1nc2c(NC(=O)COCC(=O)OCCCCCC(=O)OCCOCCOC(=O)CCCCCOC(=O)COCC(=O)Nc3nc4ccccc4c4c3nc(CC)n4CC(C)(C)C)nc3ccccc3c2n1CC(C)(C)C.
What is the InChIKey of 2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate?
The InChIKey is ZUPGBCWAAPEJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H80N8O14/c1-9-44-62-52-54(66(44)38-58(3,4)5)40-21-15-17-23-42(40)60-56(52)64-46(68)34-76-36-50(72)78-27-19-11-13-25-48(70)80-31-29-75-30-32-81-49(71)26-14-12-20-28-79-51(73)37-77-35-47(69)65-57-53-55(41-22-16-18-24-43(41)61-57)67(39-59(6,7)8)45(63-53)33-74-10-2/h15-18,21-24H,9-14,19-20,25-39H2,1-8H3,(H,60,64,68)(H,61,65,69).
What are the key properties of 2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate?
2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate has a molecular weight of 1125.33 g/mol, XLogP of 8.59, 34 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-[2-[[1-(2,2-dimethylpropyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoyloxy]ethoxy]ethyl 6-[2-[2-[[1-(2,2-dimethylpropyl)-2-ethylimidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxyhexanoate is sourced from PubChem (CID 58122306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).