[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate

C43H49N5O8 — CID 90200521

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 90200521) has the molecular formula C43H49N5O8 and a molecular weight of 763.89 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 90200521
• Molecular Formula: C43H49N5O8
• Molecular Weight: 763.89 g/mol
• Exact Mass: 763.36
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: CCN(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(COc2cccc([C@@H](NC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)o1
• InChI: InChI=1S/C43H49N5O8/c1-2-48(21-7-20-44-25-36(50)33-13-15-35(49)41-34(33)14-17-39(51)45-41)42(52)37-16-12-32(55-37)27-54-31-11-6-10-30(24-31)40(29-8-4-3-5-9-29)46-43(53)56-38-26-47-22-18-28(38)19-23-47/h3-6,8-17,24,28,36,38,40,44,49-50H,2,7,18-23,25-27H2,1H3,(H,45,51)(H,46,53)/t36-,38-,40-/m0/s1
• InChIKey: FNAPMSHPKVUETH-FGECWFTNSA-N
• XLogP: 5.49
• TPSA: 169.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.89
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
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] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate (CID 90200521) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate is CCN(CCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(COc2cccc([C@@H](NC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)o1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate?

The InChIKey is FNAPMSHPKVUETH-FGECWFTNSA-N. The full InChI is InChI=1S/C43H49N5O8/c1-2-48(21-7-20-44-25-36(50)33-13-15-35(49)41-34(33)14-17-39(51)45-41)42(52)37-16-12-32(55-37)27-54-31-11-6-10-30(24-31)40(29-8-4-3-5-9-29)46-43(53)56-38-26-47-22-18-28(38)19-23-47/h3-6,8-17,24,28,36,38,40,44,49-50H,2,7,18-23,25-27H2,1H3,(H,45,51)(H,46,53)/t36-,38-,40-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 763.89 g/mol, XLogP of 5.49, 16 rotatable bonds, 5 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] N-[(S)-[3-[[5-[ethyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]furan-2-yl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 90200521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).