(2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide
C101H132F4N20O24 — CID 158319158
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide
SMILESCCOCc1nc2c(NC(=O)[C@H](F)CNC(=O)COCCOCC(COCCOCC(=O)NC[C@@H](F)C(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)(COCCOCC(=O)NC[C@@H](F)C(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)COCCOCC(=O)NC[C@@H](F)C(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C101H132F4N20O24/c1-13-138-45-73-114-81-85(122(73)53-97(5,6)134)61-25-17-21-29-69(61)110-89(81)118-93(130)65(102)41-106-77(126)49-142-33-37-146-57-101(58-147-38-34-143-50-78(127)107-42-66(103)94(131)119-90-82-86(62-26-18-22-30-70(62)111-90)123(54-98(7,8)135)74(115-82)46-139-14-2,59-148-39-35-144-51-79(128)108-43-67(104)95(132)120-91-83-87(63-27-19-23-31-71(63)112-91)124(55-99(9,10)136)75(116-83)47-140-15-3)60-149-40-36-145-52-80(129)109-44-68(105)96(133)121-92-84-88(64-28-20-24-32-72(64)113-92)125(56-100(11,12)137)76(117-84)48-141-16-4/h17-32,65-68,134-137H,13-16,33-60H2,1-12H3,(H,106,126)(H,107,127)(H,108,128)(H,109,129)(H,110,118,130)(H,111,119,131)(H,112,120,132)(H,113,121,133)/t65-,66-,67-,68-/m1/s1
InChIKeyGOPZPVGFSPKUHC-PEBOPEEISA-N
MW2086.27 g/mol
LogP7.30
Rot. Bonds64
About (2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide
(2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide (PubChem CID 158319158) has the molecular formula C101H132F4N20O24 and a molecular weight of 2086.27 g/mol. Its IUPAC name is (2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide.
Molecular Properties
| Compound Name | (2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide |
|---|---|
| PubChem CID | 158319158 |
| Molecular Formula | C101H132F4N20O24 |
| Molecular Weight | 2086.27 g/mol |
| Exact Mass | 2084.97 |
| IUPAC Name | (2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide |
| SMILES | CCOCc1nc2c(NC(=O)[C@H](F)CNC(=O)COCCOCC(COCCOCC(=O)NC[C@@H](F)C(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)(COCCOCC(=O)NC[C@@H](F)C(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)COCCOCC(=O)NC[C@@H](F)C(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)nc3ccccc3c2n1CC(C)(C)O |
| InChI | InChI=1S/C101H132F4N20O24/c1-13-138-45-73-114-81-85(122(73)53-97(5,6)134)61-25-17-21-29-69(61)110-89(81)118-93(130)65(102)41-106-77(126)49-142-33-37-146-57-101(58-147-38-34-143-50-78(127)107-42-66(103)94(131)119-90-82-86(62-26-18-22-30-70(62)111-90)123(54-98(7,8)135)74(115-82)46-139-14-2,59-148-39-35-144-51-79(128)108-43-67(104)95(132)120-91-83-87(63-27-19-23-31-71(63)112-91)124(55-99(9,10)136)75(116-83)47-140-15-3)60-149-40-36-145-52-80(129)109-44-68(105)96(133)121-92-84-88(64-28-20-24-32-72(64)113-92)125(56-100(11,12)137)76(117-84)48-141-16-4/h17-32,65-68,134-137H,13-16,33-60H2,1-12H3,(H,106,126)(H,107,127)(H,108,128)(H,109,129)(H,110,118,130)(H,111,119,131)(H,112,120,132)(H,113,121,133)/t65-,66-,67-,68-/m1/s1 |
| InChIKey | GOPZPVGFSPKUHC-PEBOPEEISA-N |
| XLogP | 7.30 |
| TPSA | 547.32 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 64 |
| Heavy Atoms | 149 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2086.27 |
| LogP ≤ 5 | 7.30 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 36 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide?
The IUPAC name of (2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide (CID 158319158) is (2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide.
What is the SMILES notation for (2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide?
The canonical SMILES for (2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide is CCOCc1nc2c(NC(=O)[C@H](F)CNC(=O)COCCOCC(COCCOCC(=O)NC[C@@H](F)C(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)(COCCOCC(=O)NC[C@@H](F)C(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)COCCOCC(=O)NC[C@@H](F)C(=O)Nc3nc4ccccc4c4c3nc(COCC)n4CC(C)(C)O)nc3ccccc3c2n1CC(C)(C)O.
What is the InChIKey of (2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide?
The InChIKey is GOPZPVGFSPKUHC-PEBOPEEISA-N. The full InChI is InChI=1S/C101H132F4N20O24/c1-13-138-45-73-114-81-85(122(73)53-97(5,6)134)61-25-17-21-29-69(61)110-89(81)118-93(130)65(102)41-106-77(126)49-142-33-37-146-57-101(58-147-38-34-143-50-78(127)107-42-66(103)94(131)119-90-82-86(62-26-18-22-30-70(62)111-90)123(54-98(7,8)135)74(115-82)46-139-14-2,59-148-39-35-144-51-79(128)108-43-67(104)95(132)120-91-83-87(63-27-19-23-31-71(63)112-91)124(55-99(9,10)136)75(116-83)47-140-15-3)60-149-40-36-145-52-80(129)109-44-68(105)96(133)121-92-84-88(64-28-20-24-32-72(64)113-92)125(56-100(11,12)137)76(117-84)48-141-16-4/h17-32,65-68,134-137H,13-16,33-60H2,1-12H3,(H,106,126)(H,107,127)(H,108,128)(H,109,129)(H,110,118,130)(H,111,119,131)(H,112,120,132)(H,113,121,133)/t65-,66-,67-,68-/m1/s1.
What are the key properties of (2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide?
(2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide has a molecular weight of 2086.27 g/mol, XLogP of 7.30, 64 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-[[2-[2-[3-[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2R)-3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-fluoro-3-oxopropyl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-2-fluoropropanamide is sourced from PubChem (CID 158319158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158319158 — identifiers, structure, computed properties (public domain)
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