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

C50H59N5O8 — CID 71093362

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

4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 71093362) has the molecular formula C50H59N5O8 and a molecular weight of 858.05 g/mol. Its IUPAC name is 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoate
• PubChem CID: 71093362
• Molecular Formula: C50H59N5O8
• Molecular Weight: 858.05 g/mol
• Exact Mass: 857.44
• IUPAC Name: 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoate
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCC2CCN(Cc3ccc(C(=O)OCCCCNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)CC2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C50H59N5O8/c56-43-17-15-41(42-16-18-46(58)52-48(42)43)44(57)30-51-23-4-5-28-61-49(59)38-13-11-34(12-14-38)31-54-24-19-35(20-25-54)33-62-40-10-6-9-39(29-40)47(37-7-2-1-3-8-37)53-50(60)63-45-32-55-26-21-36(45)22-27-55/h1-3,6-18,29,35-36,44-45,47,51,56-57H,4-5,19-28,30-33H2,(H,52,58)(H,53,60)/t44-,45+,47?/m1/s1
• InChIKey: KAPNNYZMUVVIGK-YCTRIVIFSA-N
• XLogP: 6.69
• TPSA: 165.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.05
LogP ≤ 5	6.69
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 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoate?

The IUPAC name of 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoate (CID 71093362) is 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoate.

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

The canonical SMILES for 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoate is O=C(NC(c1ccccc1)c1cccc(OCC2CCN(Cc3ccc(C(=O)OCCCCNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)CC2)c1)O[C@H]1CN2CCC1CC2.

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

The InChIKey is KAPNNYZMUVVIGK-YCTRIVIFSA-N. The full InChI is InChI=1S/C50H59N5O8/c56-43-17-15-41(42-16-18-46(58)52-48(42)43)44(57)30-51-23-4-5-28-61-49(59)38-13-11-34(12-14-38)31-54-24-19-35(20-25-54)33-62-40-10-6-9-39(29-40)47(37-7-2-1-3-8-37)53-50(60)63-45-32-55-26-21-36(45)22-27-55/h1-3,6-18,29,35-36,44-45,47,51,56-57H,4-5,19-28,30-33H2,(H,52,58)(H,53,60)/t44-,45+,47?/m1/s1.

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

4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 858.05 g/mol, XLogP of 6.69, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[[4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 71093362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).