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

C45H50N4O8 — CID 71093371

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

4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid (PubChem CID 71093371) has the molecular formula C45H50N4O8 and a molecular weight of 774.91 g/mol. Its IUPAC name is 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid
• PubChem CID: 71093371
• Molecular Formula: C45H50N4O8
• Molecular Weight: 774.91 g/mol
• Exact Mass: 774.36
• IUPAC Name: 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)O)c(CCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)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)26-46-21-6-2-5-10-32-24-29(13-14-35(32)44(53)54)28-56-34-12-7-11-33(25-34)42(31-8-3-1-4-9-31)48-45(55)57-40-27-49-22-19-30(40)20-23-49/h1,3-4,7-9,11-18,24-25,30,39-40,42,46,50-51H,2,5-6,10,19-23,26-28H2,(H,47,52)(H,48,55)(H,53,54)/t39-,40-,42?/m0/s1
• InChIKey: WBGLKRPNFFQWOZ-VXIKFUEYSA-N
• XLogP: 6.46
• TPSA: 173.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.91
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	6
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 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid?

The IUPAC name of 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid (CID 71093371) is 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid.

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

The canonical SMILES for 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid is O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)O)c(CCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1)O[C@H]1CN2CCC1CC2.

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

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

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

4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid has a molecular weight of 774.91 g/mol, XLogP of 6.46, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]benzoic acid is sourced from PubChem (CID 71093371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).