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

C44H48N4O9 — CID 90209375

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

2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethoxy]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate (PubChem CID 90209375) has the molecular formula C44H48N4O9 and a molecular weight of 776.89 g/mol. Its IUPAC name is 2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethoxy]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: 2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethoxy]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate
• PubChem CID: 90209375
• Molecular Formula: C44H48N4O9
• Molecular Weight: 776.89 g/mol
• Exact Mass: 776.34
• IUPAC Name: 2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethoxy]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCOCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)OC1CN2CCC1CC2
• InChI: InChI=1S/C44H48N4O9/c49-37-15-13-35(36-14-16-40(51)46-42(36)37)38(50)26-45-19-22-54-23-24-55-43(52)32-11-9-29(10-12-32)28-56-34-8-4-7-33(25-34)41(31-5-2-1-3-6-31)47-44(53)57-39-27-48-20-17-30(39)18-21-48/h1-16,25,30,38-39,41,45,49-50H,17-24,26-28H2,(H,46,51)(H,47,53)/t38-,39?,41-/m0/s1
• InChIKey: WWRVLWHMSPPZPE-PZKPWUIHSA-N
• XLogP: 5.22
• TPSA: 171.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.89
LogP ≤ 5	5.22
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-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethoxy]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate?

The IUPAC name of 2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethoxy]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate (CID 90209375) is 2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethoxy]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate.

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

The canonical SMILES for 2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethoxy]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCOCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)OC1CN2CCC1CC2.

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

The InChIKey is WWRVLWHMSPPZPE-PZKPWUIHSA-N. The full InChI is InChI=1S/C44H48N4O9/c49-37-15-13-35(36-14-16-40(51)46-42(36)37)38(50)26-45-19-22-54-23-24-55-43(52)32-11-9-29(10-12-32)28-56-34-8-4-7-33(25-34)41(31-5-2-1-3-6-31)47-44(53)57-39-27-48-20-17-30(39)18-21-48/h1-16,25,30,38-39,41,45,49-50H,17-24,26-28H2,(H,46,51)(H,47,53)/t38-,39?,41-/m0/s1.

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

2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethoxy]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate has a molecular weight of 776.89 g/mol, XLogP of 5.22, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethoxy]ethyl 4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 90209375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).