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

C44H47FN4O8 — CID 71093476

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

4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]-2-fluoro-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]benzoic acid (PubChem CID 71093476) has the molecular formula C44H47FN4O8 and a molecular weight of 778.88 g/mol. Its IUPAC name is 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]-2-fluoro-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]-2-fluoro-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]benzoic acid
• PubChem CID: 71093476
• Molecular Formula: C44H47FN4O8
• Molecular Weight: 778.88 g/mol
• Exact Mass: 778.34
• IUPAC Name: 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]-2-fluoro-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]benzoic acid
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)O)c(F)c2CCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)OC1CN2CCC1CC2
• InChI: InChI=1S/C44H47FN4O8/c45-40-32(11-4-5-20-46-24-37(51)33-14-16-36(50)42-34(33)15-17-39(52)47-42)30(12-13-35(40)43(53)54)26-56-31-10-6-9-29(23-31)41(28-7-2-1-3-8-28)48-44(55)57-38-25-49-21-18-27(38)19-22-49/h1-3,6-10,12-17,23,27,37-38,41,46,50-51H,4-5,11,18-22,24-26H2,(H,47,52)(H,48,55)(H,53,54)
• InChIKey: CRUIOTFXLODAKE-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 173.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.88
LogP ≤ 5	6.21
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-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]-2-fluoro-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]benzoic acid?

The IUPAC name of 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]-2-fluoro-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]benzoic acid (CID 71093476) is 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]-2-fluoro-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]benzoic acid.

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

The canonical SMILES for 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]-2-fluoro-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]benzoic acid is O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)O)c(F)c2CCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)OC1CN2CCC1CC2.

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

The InChIKey is CRUIOTFXLODAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47FN4O8/c45-40-32(11-4-5-20-46-24-37(51)33-14-16-36(50)42-34(33)15-17-39(52)47-42)30(12-13-35(40)43(53)54)26-56-31-10-6-9-29(23-31)41(28-7-2-1-3-8-28)48-44(55)57-38-25-49-21-18-27(38)19-22-49/h1-3,6-10,12-17,23,27,37-38,41,46,50-51H,4-5,11,18-22,24-26H2,(H,47,52)(H,48,55)(H,53,54).

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

4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]-2-fluoro-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]benzoic acid has a molecular weight of 778.88 g/mol, XLogP of 6.21, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]-2-fluoro-3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl]benzoic acid is sourced from PubChem (CID 71093476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).