[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid

C41H46N6O8 — CID 90200432

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 90200432) has the molecular formula C41H46N6O8 and a molecular weight of 750.85 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 90200432
• Molecular Formula: C41H46N6O8
• Molecular Weight: 750.85 g/mol
• Exact Mass: 750.34
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: O=C(NCCCCNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1coc(COc2cccc(C(c3ccccc3)N(C(=O)O)[C@H]3CN4CCC3CC4)c2)n1
• InChI: InChI=1S/C41H46N6O8/c48-34-13-11-30(31-12-14-36(50)45-38(31)34)35(49)22-42-17-4-5-18-43-40(51)32-24-55-37(44-32)25-54-29-10-6-9-28(21-29)39(27-7-2-1-3-8-27)47(41(52)53)33-23-46-19-15-26(33)16-20-46/h1-3,6-14,21,24,26,33,35,39,42,48-49H,4-5,15-20,22-23,25H2,(H,43,51)(H,45,50)(H,52,53)/t33-,35+,39?/m0/s1
• InChIKey: PXALTOPGNOVRHR-KOFSVENUSA-N
• XLogP: 4.80
• TPSA: 193.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.85
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	6
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 [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 90200432) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid is O=C(NCCCCNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1coc(COc2cccc(C(c3ccccc3)N(C(=O)O)[C@H]3CN4CCC3CC4)c2)n1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The InChIKey is PXALTOPGNOVRHR-KOFSVENUSA-N. The full InChI is InChI=1S/C41H46N6O8/c48-34-13-11-30(31-12-14-36(50)45-38(31)34)35(49)22-42-17-4-5-18-43-40(51)32-24-55-37(44-32)25-54-29-10-6-9-28(21-29)39(27-7-2-1-3-8-27)47(41(52)53)33-23-46-19-15-26(33)16-20-46/h1-3,6-14,21,24,26,33,35,39,42,48-49H,4-5,15-20,22-23,25H2,(H,43,51)(H,45,50)(H,52,53)/t33-,35+,39?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 750.85 g/mol, XLogP of 4.80, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 90200432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).