1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate

C50H60N4O8 — CID 123283155

About 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 123283155) has the molecular formula C50H60N4O8 and a molecular weight of 845.05 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 123283155
• Molecular Formula: C50H60N4O8
• Molecular Weight: 845.05 g/mol
• Exact Mass: 844.44
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C3(C(O)OCCCCNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)CCCCC3)cc2)c1)OC1CN2CCC1CC2
• InChI: InChI=1S/C50H60N4O8/c55-42-20-18-40(41-19-21-45(57)52-47(41)42)43(56)31-51-26-7-8-29-60-48(58)50(24-5-2-6-25-50)38-16-14-34(15-17-38)33-61-39-13-9-12-37(30-39)46(36-10-3-1-4-11-36)53-49(59)62-44-32-54-27-22-35(44)23-28-54/h1,3-4,9-21,30,35,43-44,46,48,51,55-56,58H,2,5-8,22-29,31-33H2,(H,52,57)(H,53,59)
• InChIKey: SMWBDQMJKUWBEX-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 165.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.05
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (CID 123283155) is 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C3(C(O)OCCCCNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)CCCCC3)cc2)c1)OC1CN2CCC1CC2.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The InChIKey is SMWBDQMJKUWBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N4O8/c55-42-20-18-40(41-19-21-45(57)52-47(41)42)43(56)31-51-26-7-8-29-60-48(58)50(24-5-2-6-25-50)38-16-14-34(15-17-38)33-61-39-13-9-12-37(30-39)46(36-10-3-1-4-11-36)53-49(59)62-44-32-54-27-22-35(44)23-28-54/h1,3-4,9-21,30,35,43-44,46,48,51,55-56,58H,2,5-8,22-29,31-33H2,(H,52,57)(H,53,59).

What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 845.05 g/mol, XLogP of 7.36, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[[4-[1-[hydroxy-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]methyl]cyclohexyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 123283155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).