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

C41H50N4O7 — CID 71256734

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

8-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate (PubChem CID 71256734) has the molecular formula C41H50N4O7 and a molecular weight of 710.87 g/mol. Its IUPAC name is 8-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate.

Molecular Properties

• Compound Name: 8-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate
• PubChem CID: 71256734
• Molecular Formula: C41H50N4O7
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.37
• IUPAC Name: 8-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate
• SMILES: O=C(NC(c1ccccc1)c1cccc(C(=O)OCCCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C41H50N4O7/c46-34-17-15-32(33-16-18-37(48)43-39(33)34)35(47)26-42-21-8-3-1-2-4-9-24-51-40(49)31-14-10-13-30(25-31)38(29-11-6-5-7-12-29)44-41(50)52-36-27-45-22-19-28(36)20-23-45/h5-7,10-18,25,28,35-36,38,42,46-47H,1-4,8-9,19-24,26-27H2,(H,43,48)(H,44,50)/t35-,36+,38?/m1/s1
• InChIKey: CYDHIGURAPQYAP-BIQRBTPFSA-N
• XLogP: 5.96
• TPSA: 153.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate (CID 71256734) is 8-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate.

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

The canonical SMILES for 8-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate is O=C(NC(c1ccccc1)c1cccc(C(=O)OCCCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1CN2CCC1CC2.

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

The InChIKey is CYDHIGURAPQYAP-BIQRBTPFSA-N. The full InChI is InChI=1S/C41H50N4O7/c46-34-17-15-32(33-16-18-37(48)43-39(33)34)35(47)26-42-21-8-3-1-2-4-9-24-51-40(49)31-14-10-13-30(25-31)38(29-11-6-5-7-12-29)44-41(50)52-36-27-45-22-19-28(36)20-23-45/h5-7,10-18,25,28,35-36,38,42,46-47H,1-4,8-9,19-24,26-27H2,(H,43,48)(H,44,50)/t35-,36+,38?/m1/s1.

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

8-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate has a molecular weight of 710.87 g/mol, XLogP of 5.96, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate is sourced from PubChem (CID 71256734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).