[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy-hydroxymethyl]amino]-phenylmethyl]phenoxy]methyl]benzoate

C46H48N4O9 — CID 134357978

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

[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy-hydroxymethyl]amino]-phenylmethyl]phenoxy]methyl]benzoate (PubChem CID 134357978) has the molecular formula C46H48N4O9 and a molecular weight of 800.91 g/mol. Its IUPAC name is [5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy-hydroxymethyl]amino]-phenylmethyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: [5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy-hydroxymethyl]amino]-phenylmethyl]phenoxy]methyl]benzoate
• PubChem CID: 134357978
• Molecular Formula: C46H48N4O9
• Molecular Weight: 800.91 g/mol
• Exact Mass: 800.34
• IUPAC Name: [5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy-hydroxymethyl]amino]-phenylmethyl]phenoxy]methyl]benzoate
• SMILES: O=C(OCc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)o1)c1ccc(COc2cccc([C@@H](NC(O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1
• InChI: InChI=1S/C46H48N4O9/c51-39-17-15-37(38-16-18-42(53)48-44(38)39)40(52)25-47-24-35-13-14-36(58-35)28-57-45(54)32-11-9-29(10-12-32)27-56-34-8-4-7-33(23-34)43(31-5-2-1-3-6-31)49-46(55)59-41-26-50-21-19-30(41)20-22-50/h1-18,23,30,40-41,43,46-47,49,51-52,55H,19-22,24-28H2,(H,48,53)/t40-,41-,43-,46?/m0/s1
• InChIKey: YCDLOBQJLFWAMY-BAKYKAHTSA-N
• XLogP: 5.65
• TPSA: 178.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	800.91
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy-hydroxymethyl]amino]-phenylmethyl]phenoxy]methyl]benzoate (CID 134357978) is [5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy-hydroxymethyl]amino]-phenylmethyl]phenoxy]methyl]benzoate.

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

The canonical SMILES for [5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy-hydroxymethyl]amino]-phenylmethyl]phenoxy]methyl]benzoate is O=C(OCc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)o1)c1ccc(COc2cccc([C@@H](NC(O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1.

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

The InChIKey is YCDLOBQJLFWAMY-BAKYKAHTSA-N. The full InChI is InChI=1S/C46H48N4O9/c51-39-17-15-37(38-16-18-42(53)48-44(38)39)40(52)25-47-24-35-13-14-36(58-35)28-57-45(54)32-11-9-29(10-12-32)27-56-34-8-4-7-33(23-34)43(31-5-2-1-3-6-31)49-46(55)59-41-26-50-21-19-30(41)20-22-50/h1-18,23,30,40-41,43,46-47,49,51-52,55H,19-22,24-28H2,(H,48,53)/t40-,41-,43-,46?/m0/s1.

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

[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy-hydroxymethyl]amino]-phenylmethyl]phenoxy]methyl]benzoate has a molecular weight of 800.91 g/mol, XLogP of 5.65, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]furan-2-yl]methyl 4-[[3-[(S)-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy-hydroxymethyl]amino]-phenylmethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 134357978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).