[3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate

C59H80N8O14 — CID 58114270

IUPAC[3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate
SMILESCCOCc1nc2c(NC(=O)COCC(=O)OCC3CCCC(OC(C)(C)OC4CCCC(COC(=O)COCC(=O)Nc5nc6ccccc6c6c5nc(COCC)n6CC(C)(C)O)C4)C3)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C59H80N8O14/c1-9-74-29-45-62-51-53(66(45)35-57(3,4)72)41-21-11-13-23-43(41)60-55(51)64-47(68)31-76-33-49(70)78-27-37-17-15-19-39(25-37)80-59(7,8)81-40-20-16-18-38(26-40)28-79-50(71)34-77-32-48(69)65-56-52-54(42-22-12-14-24-44(42)61-56)67(36-58(5,6)73)46(63-52)30-75-10-2/h11-14,21-24,37-40,72-73H,9-10,15-20,25-36H2,1-8H3,(H,60,64,68)(H,61,65,69)
InChIKeyVIVGHYLBZRMYMP-UHFFFAOYSA-N
MW1125.33 g/mol
LogP7.68
Rot. Bonds28

About [3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate

[3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate (PubChem CID 58114270) has the molecular formula C59H80N8O14 and a molecular weight of 1125.33 g/mol. Its IUPAC name is [3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate.

Molecular Properties

Compound Name[3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate
PubChem CID58114270
Molecular FormulaC59H80N8O14
Molecular Weight1125.33 g/mol
Exact Mass1124.58
IUPAC Name[3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate
SMILESCCOCc1nc2c(NC(=O)COCC(=O)OCC3CCCC(OC(C)(C)OC4CCCC(COC(=O)COCC(=O)Nc5nc6ccccc6c6c5nc(COCC)n6CC(C)(C)O)C4)C3)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C59H80N8O14/c1-9-74-29-45-62-51-53(66(45)35-57(3,4)72)41-21-11-13-23-43(41)60-55(51)64-47(68)31-76-33-49(70)78-27-37-17-15-19-39(25-37)80-59(7,8)81-40-20-16-18-38(26-40)28-79-50(71)34-77-32-48(69)65-56-52-54(42-22-12-14-24-44(42)61-56)67(36-58(5,6)73)46(63-52)30-75-10-2/h11-14,21-24,37-40,72-73H,9-10,15-20,25-36H2,1-8H3,(H,60,64,68)(H,61,65,69)
InChIKeyVIVGHYLBZRMYMP-UHFFFAOYSA-N
XLogP7.68
TPSA268.06 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.33
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-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 [3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate?
The IUPAC name of [3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate (CID 58114270) is [3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate.
What is the SMILES notation for [3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate?
The canonical SMILES for [3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate is CCOCc1nc2c(NC(=O)COCC(=O)OCC3CCCC(OC(C)(C)OC4CCCC(COC(=O)COCC(=O)Nc5nc6ccccc6c6c5nc(COCC)n6CC(C)(C)O)C4)C3)nc3ccccc3c2n1CC(C)(C)O.
What is the InChIKey of [3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate?
The InChIKey is VIVGHYLBZRMYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H80N8O14/c1-9-74-29-45-62-51-53(66(45)35-57(3,4)72)41-21-11-13-23-43(41)60-55(51)64-47(68)31-76-33-49(70)78-27-37-17-15-19-39(25-37)80-59(7,8)81-40-20-16-18-38(26-40)28-79-50(71)34-77-32-48(69)65-56-52-54(42-22-12-14-24-44(42)61-56)67(36-58(5,6)73)46(63-52)30-75-10-2/h11-14,21-24,37-40,72-73H,9-10,15-20,25-36H2,1-8H3,(H,60,64,68)(H,61,65,69).
What are the key properties of [3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate?
[3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate has a molecular weight of 1125.33 g/mol, XLogP of 7.68, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3-[[2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetyl]oxymethyl]cyclohexyl]oxypropan-2-yloxy]cyclohexyl]methyl 2-[2-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate is sourced from PubChem (CID 58114270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).