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

C42H43N5O7 — CID 139450419

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[6-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate (PubChem CID 139450419) 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] N-[5-[3-[6-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[6-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate
• PubChem CID: 139450419
• Molecular Formula: C42H43N5O7
• Molecular Weight: 729.83 g/mol
• Exact Mass: 729.32
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[6-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate
• SMILES: O=C(Nc1cc(CCCn2c(=O)oc3cc(CNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)ccc1-c1ccccc1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C42H43N5O7/c48-35-14-11-31(32-12-15-39(50)45-40(32)35)36(49)24-43-23-27-9-13-34-37(22-27)54-42(52)47(34)18-4-5-26-8-10-30(28-6-2-1-3-7-28)33(21-26)44-41(51)53-38-25-46-19-16-29(38)17-20-46/h1-3,6-15,21-22,29,36,38,43,48-49H,4-5,16-20,23-25H2,(H,44,51)(H,45,50)/t36?,38-/m0/s1
• InChIKey: HWZSUIHTZZFWIO-XDCSAADPSA-N
• XLogP: 5.91
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.83
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[6-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate (CID 139450419) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[6-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[6-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate is O=C(Nc1cc(CCCn2c(=O)oc3cc(CNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)ccc1-c1ccccc1)O[C@H]1CN2CCC1CC2.

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

The InChIKey is HWZSUIHTZZFWIO-XDCSAADPSA-N. The full InChI is InChI=1S/C42H43N5O7/c48-35-14-11-31(32-12-15-39(50)45-40(32)35)36(49)24-43-23-27-9-13-34-37(22-27)54-42(52)47(34)18-4-5-26-8-10-30(28-6-2-1-3-7-28)33(21-26)44-41(51)53-38-25-46-19-16-29(38)17-20-46/h1-3,6-15,21-22,29,36,38,43,48-49H,4-5,16-20,23-25H2,(H,44,51)(H,45,50)/t36?,38-/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[6-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate has a molecular weight of 729.83 g/mol, XLogP of 5.91, 12 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-[5-[3-[6-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 139450419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).