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

C44H50N4O7 — CID 123550291

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]phenyl]methyl]carbamate (PubChem CID 123550291) has the molecular formula C44H50N4O7 and a molecular weight of 746.91 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]phenyl]methyl]carbamate
• PubChem CID: 123550291
• Molecular Formula: C44H50N4O7
• Molecular Weight: 746.91 g/mol
• Exact Mass: 746.37
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]phenyl]methyl]carbamate
• SMILES: O=C(NCc1cccc(-c2cccc(OCc3cccc(OCCCCCNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)c3)c2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C44H50N4O7/c49-39-15-13-37(38-14-16-42(51)47-43(38)39)40(50)27-45-19-2-1-3-22-53-35-11-5-8-31(24-35)29-54-36-12-6-10-34(25-36)33-9-4-7-30(23-33)26-46-44(52)55-41-28-48-20-17-32(41)18-21-48/h4-16,23-25,32,40-41,45,49-50H,1-3,17-22,26-29H2,(H,46,52)(H,47,51)/t40?,41-/m0/s1
• InChIKey: WQOGQHPXJJZEPV-ABUZLUSGSA-N
• XLogP: 6.67
• TPSA: 145.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.91
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	5
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 [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]phenyl]methyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]phenyl]methyl]carbamate (CID 123550291) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]phenyl]methyl]carbamate.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]phenyl]methyl]carbamate is O=C(NCc1cccc(-c2cccc(OCc3cccc(OCCCCCNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)c3)c2)c1)O[C@H]1CN2CCC1CC2.

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

The InChIKey is WQOGQHPXJJZEPV-ABUZLUSGSA-N. The full InChI is InChI=1S/C44H50N4O7/c49-39-15-13-37(38-14-16-42(51)47-43(38)39)40(50)27-45-19-2-1-3-22-53-35-11-5-8-31(24-35)29-54-36-12-6-10-34(25-36)33-9-4-7-30(23-33)26-46-44(52)55-41-28-48-20-17-32(41)18-21-48/h4-16,23-25,32,40-41,45,49-50H,1-3,17-22,26-29H2,(H,46,52)(H,47,51)/t40?,41-/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]phenyl]methyl]carbamate has a molecular weight of 746.91 g/mol, XLogP of 6.67, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[3-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 123550291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).