[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid

C36H45N3O5 — CID 118513013

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid (PubChem CID 118513013) has the molecular formula C36H45N3O5 and a molecular weight of 599.77 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 118513013
• Molecular Formula: C36H45N3O5
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.34
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)NCCc1cccc(OCCCc2ccc(-c3ccccc3)c(N(C(=O)O)[C@H]3CN4CCC3CC4)c2)c1
• InChI: InChI=1S/C36H45N3O5/c1-36(2,3)44-34(40)37-19-16-27-9-7-13-30(23-27)43-22-8-10-26-14-15-31(28-11-5-4-6-12-28)32(24-26)39(35(41)42)33-25-38-20-17-29(33)18-21-38/h4-7,9,11-15,23-24,29,33H,8,10,16-22,25H2,1-3H3,(H,37,40)(H,41,42)/t33-/m0/s1
• InChIKey: WBELOPSCOAJEMA-XIFFEERXSA-N
• XLogP: 7.01
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid (CID 118513013) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid is CC(C)(C)OC(=O)NCCc1cccc(OCCCc2ccc(-c3ccccc3)c(N(C(=O)O)[C@H]3CN4CCC3CC4)c2)c1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid?

The InChIKey is WBELOPSCOAJEMA-XIFFEERXSA-N. The full InChI is InChI=1S/C36H45N3O5/c1-36(2,3)44-34(40)37-19-16-27-9-7-13-30(23-27)43-22-8-10-26-14-15-31(28-11-5-4-6-12-28)32(24-26)39(35(41)42)33-25-38-20-17-29(33)18-21-38/h4-7,9,11-15,23-24,29,33H,8,10,16-22,25H2,1-3H3,(H,37,40)(H,41,42)/t33-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid has a molecular weight of 599.77 g/mol, XLogP of 7.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 118513013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).