1-azabicyclo[2.2.2]octane;[[3-[[5-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]furan-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid

C42H49N5O8 — CID 144638920

About 1-azabicyclo[2.2.2]octane;[[3-[[5-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]furan-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid

1-azabicyclo[2.2.2]octane;[[3-[[5-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]furan-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 144638920) has the molecular formula C42H49N5O8 and a molecular weight of 751.88 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;[[3-[[5-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]furan-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octane;[[3-[[5-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]furan-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 144638920
• Molecular Formula: C42H49N5O8
• Molecular Weight: 751.88 g/mol
• Exact Mass: 751.36
• IUPAC Name: 1-azabicyclo[2.2.2]octane;[[3-[[5-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]furan-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: C1CN2CCC1CC2.O=C(O)NC(c1ccccc1)c1cccc(OCc2coc(C(=O)NCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1
• InChI: InChI=1S/C35H36N4O8.C7H13N/c40-28-13-11-26(27-12-14-31(42)38-33(27)28)29(41)19-36-15-4-5-16-37-34(43)30-17-22(21-47-30)20-46-25-10-6-9-24(18-25)32(39-35(44)45)23-7-2-1-3-8-23;1-4-8-5-2-7(1)3-6-8/h1-3,6-14,17-18,21,29,32,36,39-41H,4-5,15-16,19-20H2,(H,37,43)(H,38,42)(H,44,45);7H,1-6H2
• InChIKey: IEDZADXNDPXGKP-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 189.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.88
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	7
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 1-azabicyclo[2.2.2]octane;[[3-[[5-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]furan-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The IUPAC name of 1-azabicyclo[2.2.2]octane;[[3-[[5-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]furan-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 144638920) is 1-azabicyclo[2.2.2]octane;[[3-[[5-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]furan-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid.

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

The canonical SMILES for 1-azabicyclo[2.2.2]octane;[[3-[[5-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]furan-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid is C1CN2CCC1CC2.O=C(O)NC(c1ccccc1)c1cccc(OCc2coc(C(=O)NCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1.

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

The InChIKey is IEDZADXNDPXGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O8.C7H13N/c40-28-13-11-26(27-12-14-31(42)38-33(27)28)29(41)19-36-15-4-5-16-37-34(43)30-17-22(21-47-30)20-46-25-10-6-9-24(18-25)32(39-35(44)45)23-7-2-1-3-8-23;1-4-8-5-2-7(1)3-6-8/h1-3,6-14,17-18,21,29,32,36,39-41H,4-5,15-16,19-20H2,(H,37,43)(H,38,42)(H,44,45);7H,1-6H2.

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

1-azabicyclo[2.2.2]octane;[[3-[[5-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]furan-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 751.88 g/mol, XLogP of 5.70, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octane;[[3-[[5-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]furan-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 144638920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).