2-[(4-fluorophenyl)methyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

C57H57FN6O9 — CID 90198245

About 2-[(4-fluorophenyl)methyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

2-[(4-fluorophenyl)methyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (PubChem CID 90198245) has the molecular formula C57H57FN6O9 and a molecular weight of 989.11 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
• PubChem CID: 90198245
• Molecular Formula: C57H57FN6O9
• Molecular Weight: 989.11 g/mol
• Exact Mass: 988.42
• IUPAC Name: 2-[(4-fluorophenyl)methyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCN(Cc3ccc(F)cc3)C(=O)Nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C57H57FN6O9/c58-44-17-11-38(12-18-44)34-64(56(69)60-45-19-13-37(14-20-45)32-59-33-50(66)47-21-23-49(65)54-48(47)22-24-52(67)61-54)29-30-71-55(68)42-15-9-39(10-16-42)36-72-46-8-4-7-43(31-46)53(41-5-2-1-3-6-41)62-57(70)73-51-35-63-27-25-40(51)26-28-63/h1-24,31,40,50-51,53,59,65-66H,25-30,32-36H2,(H,60,69)(H,61,67)(H,62,70)/t50-,51-,53-/m0/s1
• InChIKey: APQAKZLBDVLIGE-HZAHEIRFSA-N
• XLogP: 8.58
• TPSA: 194.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	989.11
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

The IUPAC name of 2-[(4-fluorophenyl)methyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (CID 90198245) is 2-[(4-fluorophenyl)methyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

The canonical SMILES for 2-[(4-fluorophenyl)methyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCN(Cc3ccc(F)cc3)C(=O)Nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)c1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of 2-[(4-fluorophenyl)methyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

The InChIKey is APQAKZLBDVLIGE-HZAHEIRFSA-N. The full InChI is InChI=1S/C57H57FN6O9/c58-44-17-11-38(12-18-44)34-64(56(69)60-45-19-13-37(14-20-45)32-59-33-50(66)47-21-23-49(65)54-48(47)22-24-52(67)61-54)29-30-71-55(68)42-15-9-39(10-16-42)36-72-46-8-4-7-43(31-46)53(41-5-2-1-3-6-41)62-57(70)73-51-35-63-27-25-40(51)26-28-63/h1-24,31,40,50-51,53,59,65-66H,25-30,32-36H2,(H,60,69)(H,61,67)(H,62,70)/t50-,51-,53-/m0/s1.

What are the key properties of 2-[(4-fluorophenyl)methyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

2-[(4-fluorophenyl)methyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate has a molecular weight of 989.11 g/mol, XLogP of 8.58, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 90198245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).