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

C58H78N8O13 — CID 58122303

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-ethyl-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(CC)n6CC(C)(C)O)C4)C3)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C58H78N8O13/c1-9-44-61-50-52(65(44)34-56(3,4)71)40-21-11-13-23-42(40)59-54(50)63-46(67)30-74-32-48(69)76-27-36-17-15-19-38(25-36)78-58(7,8)79-39-20-16-18-37(26-39)28-77-49(70)33-75-31-47(68)64-55-51-53(41-22-12-14-24-43(41)60-55)66(35-57(5,6)72)45(62-51)29-73-10-2/h11-14,21-24,36-39,71-72H,9-10,15-20,25-35H2,1-8H3,(H,59,63,67)(H,60,64,68)
InChIKeyTVUGJLZKYXKNCJ-UHFFFAOYSA-N
MW1095.30 g/mol
LogP7.71
Rot. Bonds26

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-ethyl-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-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate (PubChem CID 58122303) has the molecular formula C58H78N8O13 and a molecular weight of 1095.30 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-ethyl-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-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate
PubChem CID58122303
Molecular FormulaC58H78N8O13
Molecular Weight1095.30 g/mol
Exact Mass1094.57
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-ethyl-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(CC)n6CC(C)(C)O)C4)C3)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C58H78N8O13/c1-9-44-61-50-52(65(44)34-56(3,4)71)40-21-11-13-23-42(40)59-54(50)63-46(67)30-74-32-48(69)76-27-36-17-15-19-38(25-36)78-58(7,8)79-39-20-16-18-37(26-39)28-77-49(70)33-75-31-47(68)64-55-51-53(41-22-12-14-24-43(41)60-55)66(35-57(5,6)72)45(62-51)29-73-10-2/h11-14,21-24,36-39,71-72H,9-10,15-20,25-35H2,1-8H3,(H,59,63,67)(H,60,64,68)
InChIKeyTVUGJLZKYXKNCJ-UHFFFAOYSA-N
XLogP7.71
TPSA258.83 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.30
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-ethyl-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-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate (CID 58122303) 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-ethyl-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-ethyl-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-ethyl-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(CC)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-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate?
The InChIKey is TVUGJLZKYXKNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H78N8O13/c1-9-44-61-50-52(65(44)34-56(3,4)71)40-21-11-13-23-42(40)59-54(50)63-46(67)30-74-32-48(69)76-27-36-17-15-19-38(25-36)78-58(7,8)79-39-20-16-18-37(26-39)28-77-49(70)33-75-31-47(68)64-55-51-53(41-22-12-14-24-43(41)60-55)66(35-57(5,6)72)45(62-51)29-73-10-2/h11-14,21-24,36-39,71-72H,9-10,15-20,25-35H2,1-8H3,(H,59,63,67)(H,60,64,68).
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-ethyl-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-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate has a molecular weight of 1095.30 g/mol, XLogP of 7.71, 26 rotatable bonds, 4 hydrogen bond donors, and 19 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-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate is sourced from PubChem (CID 58122303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).