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

C45H50N4O8 — CID 71113125

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

4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]ethyl]benzoate (PubChem CID 71113125) has the molecular formula C45H50N4O8 and a molecular weight of 774.91 g/mol. Its IUPAC name is 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]ethyl]benzoate.

Molecular Properties

• Compound Name: 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]ethyl]benzoate
• PubChem CID: 71113125
• Molecular Formula: C45H50N4O8
• Molecular Weight: 774.91 g/mol
• Exact Mass: 774.36
• IUPAC Name: 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]ethyl]benzoate
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCCc2ccc(C(=O)OCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C45H50N4O8/c50-38-17-15-36(37-16-18-41(52)47-43(37)38)39(51)28-46-22-4-5-25-56-44(53)33-13-11-30(12-14-33)21-26-55-35-10-6-9-34(27-35)42(32-7-2-1-3-8-32)48-45(54)57-40-29-49-23-19-31(40)20-24-49/h1-3,6-18,27,31,39-40,42,46,50-51H,4-5,19-26,28-29H2,(H,47,52)(H,48,54)/t39?,40-,42?/m0/s1
• InChIKey: HWUBTECCAMLRMB-LVOMNZRUSA-N
• XLogP: 6.03
• TPSA: 162.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.91
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]ethyl]benzoate (CID 71113125) is 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]ethyl]benzoate.

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

The canonical SMILES for 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]ethyl]benzoate is O=C(NC(c1ccccc1)c1cccc(OCCc2ccc(C(=O)OCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2.

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

The InChIKey is HWUBTECCAMLRMB-LVOMNZRUSA-N. The full InChI is InChI=1S/C45H50N4O8/c50-38-17-15-36(37-16-18-41(52)47-43(37)38)39(51)28-46-22-4-5-25-56-44(53)33-13-11-30(12-14-33)21-26-55-35-10-6-9-34(27-35)42(32-7-2-1-3-8-32)48-45(54)57-40-29-49-23-19-31(40)20-24-49/h1-3,6-18,27,31,39-40,42,46,50-51H,4-5,19-26,28-29H2,(H,47,52)(H,48,54)/t39?,40-,42?/m0/s1.

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

4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]ethyl]benzoate has a molecular weight of 774.91 g/mol, XLogP of 6.03, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]ethyl]benzoate is sourced from PubChem (CID 71113125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).