(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C77H120F4N8O23 — CID 164764317

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCC/N=C(\NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)Nc1cccc(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c1
InChIInChI=1S/C77H120F4N8O23/c1-3-4-14-68-88-73-74(64-12-5-6-13-67(64)87-76(73)82)89(68)19-8-7-17-83-77(86-63-11-9-10-62(59-63)61-85-69(90)15-20-93-25-28-97-33-36-101-41-44-105-49-52-109-56-55-108-48-47-104-40-39-100-32-31-96-24-23-92-2)84-18-22-95-27-30-99-35-38-103-43-46-107-51-54-111-58-57-110-53-50-106-45-42-102-37-34-98-29-26-94-21-16-70(91)112-75-71(80)65(78)60-66(79)72(75)81/h5-6,9-13,59-60H,3-4,7-8,14-58,61H2,1-2H3,(H2,82,87)(H,85,90)(H2,83,84,86)
InChIKeyMOEQWUYGAKHKCM-UHFFFAOYSA-N
MW1601.83 g/mol
LogP6.87
Rot. Bonds75

About (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 164764317) has the molecular formula C77H120F4N8O23 and a molecular weight of 1601.83 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID164764317
Molecular FormulaC77H120F4N8O23
Molecular Weight1601.83 g/mol
Exact Mass1600.84
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCC/N=C(\NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)Nc1cccc(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c1
InChIInChI=1S/C77H120F4N8O23/c1-3-4-14-68-88-73-74(64-12-5-6-13-67(64)87-76(73)82)89(68)19-8-7-17-83-77(86-63-11-9-10-62(59-63)61-85-69(90)15-20-93-25-28-97-33-36-101-41-44-105-49-52-109-56-55-108-48-47-104-40-39-100-32-31-96-24-23-92-2)84-18-22-95-27-30-99-35-38-103-43-46-107-51-54-111-58-57-110-53-50-106-45-42-102-37-34-98-29-26-94-21-16-70(91)112-75-71(80)65(78)60-66(79)72(75)81/h5-6,9-13,59-60H,3-4,7-8,14-58,61H2,1-2H3,(H2,82,87)(H,85,90)(H2,83,84,86)
InChIKeyMOEQWUYGAKHKCM-UHFFFAOYSA-N
XLogP6.87
TPSA333.15 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds75
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001601.83
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 164764317) is (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCC/N=C(\NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)Nc1cccc(CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)c1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is MOEQWUYGAKHKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H120F4N8O23/c1-3-4-14-68-88-73-74(64-12-5-6-13-67(64)87-76(73)82)89(68)19-8-7-17-83-77(86-63-11-9-10-62(59-63)61-85-69(90)15-20-93-25-28-97-33-36-101-41-44-105-49-52-109-56-55-108-48-47-104-40-39-100-32-31-96-24-23-92-2)84-18-22-95-27-30-99-35-38-103-43-46-107-51-54-111-58-57-110-53-50-106-45-42-102-37-34-98-29-26-94-21-16-70(91)112-75-71(80)65(78)60-66(79)72(75)81/h5-6,9-13,59-60H,3-4,7-8,14-58,61H2,1-2H3,(H2,82,87)(H,85,90)(H2,83,84,86).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1601.83 g/mol, XLogP of 6.87, 75 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-N-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]phenyl]carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 164764317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).