(2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide

C49H68FN9O11 — CID 161156719

IUPAC(2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide
SMILESCCOCCOCC(=O)NC[C@@H](F)C(=O)Nc1nc2ccccc2c2c1nc(COCC)n2CC(C)(C)O.CCOCCOCC(=O)Nc1nc2ccccc2c2c1nc(COCC)n2CC(C)(C)O
InChIInChI=1S/C26H36FN5O6.C23H32N4O5/c1-5-36-11-12-38-15-21(33)28-13-18(27)25(34)31-24-22-23(17-9-7-8-10-19(17)29-24)32(16-26(3,4)35)20(30-22)14-37-6-2;1-5-30-11-12-32-14-19(28)26-22-20-21(16-9-7-8-10-17(16)24-22)27(15-23(3,4)29)18(25-20)13-31-6-2/h7-10,18,35H,5-6,11-16H2,1-4H3,(H,28,33)(H,29,31,34);7-10,29H,5-6,11-15H2,1-4H3,(H,24,26,28)/t18-;/m1./s1
InChIKeyUPJUGNXPCMNDLZ-GMUIIQOCSA-N
MW978.13 g/mol
LogP5.22
Rot. Bonds27

About (2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide

(2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide (PubChem CID 161156719) has the molecular formula C49H68FN9O11 and a molecular weight of 978.13 g/mol. Its IUPAC name is (2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide.

Molecular Properties

Compound Name(2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide
PubChem CID161156719
Molecular FormulaC49H68FN9O11
Molecular Weight978.13 g/mol
Exact Mass977.50
IUPAC Name(2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide
SMILESCCOCCOCC(=O)NC[C@@H](F)C(=O)Nc1nc2ccccc2c2c1nc(COCC)n2CC(C)(C)O.CCOCCOCC(=O)Nc1nc2ccccc2c2c1nc(COCC)n2CC(C)(C)O
InChIInChI=1S/C26H36FN5O6.C23H32N4O5/c1-5-36-11-12-38-15-21(33)28-13-18(27)25(34)31-24-22-23(17-9-7-8-10-19(17)29-24)32(16-26(3,4)35)20(30-22)14-37-6-2;1-5-30-11-12-32-14-19(28)26-22-20-21(16-9-7-8-10-17(16)24-22)27(15-23(3,4)29)18(25-20)13-31-6-2/h7-10,18,35H,5-6,11-16H2,1-4H3,(H,28,33)(H,29,31,34);7-10,29H,5-6,11-15H2,1-4H3,(H,24,26,28)/t18-;/m1./s1
InChIKeyUPJUGNXPCMNDLZ-GMUIIQOCSA-N
XLogP5.22
TPSA244.56 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.13
LogP ≤ 55.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide?
The IUPAC name of (2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide (CID 161156719) is (2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide.
What is the SMILES notation for (2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide?
The canonical SMILES for (2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide is CCOCCOCC(=O)NC[C@@H](F)C(=O)Nc1nc2ccccc2c2c1nc(COCC)n2CC(C)(C)O.CCOCCOCC(=O)Nc1nc2ccccc2c2c1nc(COCC)n2CC(C)(C)O.
What is the InChIKey of (2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide?
The InChIKey is UPJUGNXPCMNDLZ-GMUIIQOCSA-N. The full InChI is InChI=1S/C26H36FN5O6.C23H32N4O5/c1-5-36-11-12-38-15-21(33)28-13-18(27)25(34)31-24-22-23(17-9-7-8-10-19(17)29-24)32(16-26(3,4)35)20(30-22)14-37-6-2;1-5-30-11-12-32-14-19(28)26-22-20-21(16-9-7-8-10-17(16)24-22)27(15-23(3,4)29)18(25-20)13-31-6-2/h7-10,18,35H,5-6,11-16H2,1-4H3,(H,28,33)(H,29,31,34);7-10,29H,5-6,11-15H2,1-4H3,(H,24,26,28)/t18-;/m1./s1.
What are the key properties of (2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide?
(2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide has a molecular weight of 978.13 g/mol, XLogP of 5.22, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide is sourced from PubChem (CID 161156719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).