[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate

C43H45N5O7 — CID 140756145

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate (PubChem CID 140756145) has the molecular formula C43H45N5O7 and a molecular weight of 743.86 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate
• PubChem CID: 140756145
• Molecular Formula: C43H45N5O7
• Molecular Weight: 743.86 g/mol
• Exact Mass: 743.33
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate
• SMILES: O=C(Nc1ccc(CCCCn2c(=O)oc3cc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)cc1-c1ccccc1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C43H45N5O7/c49-36-15-11-31(32-12-16-40(51)46-41(32)36)37(50)25-44-24-28-10-14-35-38(23-28)55-43(53)48(35)19-5-4-6-27-9-13-34(33(22-27)29-7-2-1-3-8-29)45-42(52)54-39-26-47-20-17-30(39)18-21-47/h1-3,7-16,22-23,30,37,39,44,49-50H,4-6,17-21,24-26H2,(H,45,52)(H,46,51)/t37-,39-/m0/s1
• InChIKey: GXTXYBPYQWZYEX-QARUCVQPSA-N
• XLogP: 6.30
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.86
LogP ≤ 5	6.30
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-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate (CID 140756145) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate is O=C(Nc1ccc(CCCCn2c(=O)oc3cc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)cc1-c1ccccc1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate?

The InChIKey is GXTXYBPYQWZYEX-QARUCVQPSA-N. The full InChI is InChI=1S/C43H45N5O7/c49-36-15-11-31(32-12-16-40(51)46-41(32)36)37(50)25-44-24-28-10-14-35-38(23-28)55-43(53)48(35)19-5-4-6-27-9-13-34(33(22-27)29-7-2-1-3-8-29)45-42(52)54-39-26-47-20-17-30(39)18-21-47/h1-3,7-16,22-23,30,37,39,44,49-50H,4-6,17-21,24-26H2,(H,45,52)(H,46,51)/t37-,39-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate has a molecular weight of 743.86 g/mol, XLogP of 6.30, 13 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-[4-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 140756145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).