[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid

C48H55N5O7Si — CID 90239880

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid (PubChem CID 90239880) has the molecular formula C48H55N5O7Si and a molecular weight of 842.08 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 90239880
• Molecular Formula: C48H55N5O7Si
• Molecular Weight: 842.08 g/mol
• Exact Mass: 841.39
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CNCc1ccc2c(c1)oc(=O)n2C/C=C/c1ccc(-c2ccccc2)c(N(C(=O)O)[C@H]2CN3CCC2CC3)c1)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C48H55N5O7Si/c1-48(2,3)61(4,5)60-43(36-16-19-41(54)45-37(36)17-20-44(55)50-45)29-49-28-32-14-18-38-42(27-32)59-47(58)52(38)23-9-10-31-13-15-35(33-11-7-6-8-12-33)39(26-31)53(46(56)57)40-30-51-24-21-34(40)22-25-51/h6-20,26-27,34,40,43,49,54H,21-25,28-30H2,1-5H3,(H,50,55)(H,56,57)/b10-9+/t40-,43-/m0/s1
• InChIKey: HZXOIMHQOSIIRQ-MPWDSUMVSA-N
• XLogP: 8.95
• TPSA: 153.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.08
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid (CID 90239880) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid is CC(C)(C)[Si](C)(C)O[C@@H](CNCc1ccc2c(c1)oc(=O)n2C/C=C/c1ccc(-c2ccccc2)c(N(C(=O)O)[C@H]2CN3CCC2CC3)c1)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid?

The InChIKey is HZXOIMHQOSIIRQ-MPWDSUMVSA-N. The full InChI is InChI=1S/C48H55N5O7Si/c1-48(2,3)61(4,5)60-43(36-16-19-41(54)45-37(36)17-20-44(55)50-45)29-49-28-32-14-18-38-42(27-32)59-47(58)52(38)23-9-10-31-13-15-35(33-11-7-6-8-12-33)39(26-31)53(46(56)57)40-30-51-24-21-34(40)22-25-51/h6-20,26-27,34,40,43,49,54H,21-25,28-30H2,1-5H3,(H,50,55)(H,56,57)/b10-9+/t40-,43-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid has a molecular weight of 842.08 g/mol, XLogP of 8.95, 13 rotatable bonds, 4 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]-[5-[(E)-3-[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]prop-1-enyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 90239880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).