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

C45H51N4O7+ — CID 89266889

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

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 89266889) has the molecular formula C45H51N4O7+ and a molecular weight of 759.92 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 89266889
• Molecular Formula: C45H51N4O7+
• Molecular Weight: 759.92 g/mol
• Exact Mass: 759.38
• IUPAC Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-phenylmethyl]carbamate
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2
• InChI: InChI=1S/C45H50N4O7/c50-38-19-17-36(37-18-20-42(53)47-44(37)38)39(51)28-46-23-8-3-9-26-55-35-16-10-15-34(27-35)43(33-13-6-2-7-14-33)48-45(54)56-41-30-49(24-21-32(41)22-25-49)29-40(52)31-11-4-1-5-12-31/h1-2,4-7,10-20,27,32,39,41,43,46,51H,3,8-9,21-26,28-30H2,(H2-,47,48,50,53,54)/p+1/t32?,39?,41-,43?,49?/m0/s1
• InChIKey: XVRYIQRVIULCCW-HWLLSEEZSA-O
• XLogP: 6.41
• TPSA: 149.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.92
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-phenylmethyl]carbamate (CID 89266889) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-phenylmethyl]carbamate.

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

The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-phenylmethyl]carbamate is O=C(NC(c1ccccc1)c1cccc(OCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.

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

The InChIKey is XVRYIQRVIULCCW-HWLLSEEZSA-O. The full InChI is InChI=1S/C45H50N4O7/c50-38-19-17-36(37-18-20-42(53)47-44(37)38)39(51)28-46-23-8-3-9-26-55-35-16-10-15-34(27-35)43(33-13-6-2-7-14-33)48-45(54)56-41-30-49(24-21-32(41)22-25-49)29-40(52)31-11-4-1-5-12-31/h1-2,4-7,10-20,27,32,39,41,43,46,51H,3,8-9,21-26,28-30H2,(H2-,47,48,50,53,54)/p+1/t32?,39?,41-,43?,49?/m0/s1.

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

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 759.92 g/mol, XLogP of 6.41, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 89266889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).