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

C53H52N4O9 — CID 134346296

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

2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]naphthalen-1-yl]oxyethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (PubChem CID 134346296) has the molecular formula C53H52N4O9 and a molecular weight of 889.02 g/mol. Its IUPAC name is 2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]naphthalen-1-yl]oxyethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: 2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]naphthalen-1-yl]oxyethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
• PubChem CID: 134346296
• Molecular Formula: C53H52N4O9
• Molecular Weight: 889.02 g/mol
• Exact Mass: 888.37
• IUPAC Name: 2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]naphthalen-1-yl]oxyethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCOc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)c4ccccc34)cc2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C53H52N4O9/c58-45-20-18-42(44-19-22-49(60)55-51(44)45)46(59)31-54-30-39-17-21-47(43-12-5-4-11-41(39)43)63-27-28-64-52(61)37-15-13-34(14-16-37)33-65-40-10-6-9-38(29-40)50(36-7-2-1-3-8-36)56-53(62)66-48-32-57-25-23-35(48)24-26-57/h1-22,29,35,46,48,50,54,58-59H,23-28,30-33H2,(H,55,60)(H,56,62)/t46-,48-,50?/m0/s1
• InChIKey: NJWHOLRZLXNUET-GUHZRRGNSA-N
• XLogP: 7.93
• TPSA: 171.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.02
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]naphthalen-1-yl]oxyethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (CID 134346296) is 2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]naphthalen-1-yl]oxyethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

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

The canonical SMILES for 2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]naphthalen-1-yl]oxyethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCOc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)c4ccccc34)cc2)c1)O[C@H]1CN2CCC1CC2.

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

The InChIKey is NJWHOLRZLXNUET-GUHZRRGNSA-N. The full InChI is InChI=1S/C53H52N4O9/c58-45-20-18-42(44-19-22-49(60)55-51(44)45)46(59)31-54-30-39-17-21-47(43-12-5-4-11-41(39)43)63-27-28-64-52(61)37-15-13-34(14-16-37)33-65-40-10-6-9-38(29-40)50(36-7-2-1-3-8-36)56-53(62)66-48-32-57-25-23-35(48)24-26-57/h1-22,29,35,46,48,50,54,58-59H,23-28,30-33H2,(H,55,60)(H,56,62)/t46-,48-,50?/m0/s1.

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

2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]naphthalen-1-yl]oxyethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate has a molecular weight of 889.02 g/mol, XLogP of 7.93, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]naphthalen-1-yl]oxyethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 134346296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).