[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[6-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid

C42H43N5O7 — CID 118513046

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[6-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[6-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid (PubChem CID 118513046) has the molecular formula C42H43N5O7 and a molecular weight of 729.83 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[6-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[6-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 118513046
• Molecular Formula: C42H43N5O7
• Molecular Weight: 729.83 g/mol
• Exact Mass: 729.32
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[6-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid
• SMILES: O=C(O)N(c1cc(CCCn2c(=O)oc3cc(CNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)ccc1-c1ccccc1)[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C42H43N5O7/c48-36-14-11-31(32-12-15-39(50)44-40(32)36)37(49)24-43-23-27-9-13-33-38(22-27)54-42(53)46(33)18-4-5-26-8-10-30(28-6-2-1-3-7-28)34(21-26)47(41(51)52)35-25-45-19-16-29(35)17-20-45/h1-3,6-15,21-22,29,35,37,43,48-49H,4-5,16-20,23-25H2,(H,44,50)(H,51,52)/t35-,37+/m0/s1
• InChIKey: XRUPXBBFOGKAHB-YBZKQSBQSA-N
• XLogP: 5.84
• TPSA: 164.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.83
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[6-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[6-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid (CID 118513046) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[6-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[6-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid is O=C(O)N(c1cc(CCCn2c(=O)oc3cc(CNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)ccc1-c1ccccc1)[C@H]1CN2CCC1CC2.

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

The InChIKey is XRUPXBBFOGKAHB-YBZKQSBQSA-N. The full InChI is InChI=1S/C42H43N5O7/c48-36-14-11-31(32-12-15-39(50)44-40(32)36)37(49)24-43-23-27-9-13-33-38(22-27)54-42(53)46(33)18-4-5-26-8-10-30(28-6-2-1-3-7-28)34(21-26)47(41(51)52)35-25-45-19-16-29(35)17-20-45/h1-3,6-15,21-22,29,35,37,43,48-49H,4-5,16-20,23-25H2,(H,44,50)(H,51,52)/t35-,37+/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[6-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid has a molecular weight of 729.83 g/mol, XLogP of 5.84, 12 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]-[5-[3-[6-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 118513046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).