[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate

C44H45N5O7 — CID 174984676

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate (PubChem CID 174984676) has the molecular formula C44H45N5O7 and a molecular weight of 755.87 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate
• PubChem CID: 174984676
• Molecular Formula: C44H45N5O7
• Molecular Weight: 755.87 g/mol
• Exact Mass: 755.33
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate
• SMILES: O=C(NCc1ccc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)c1ccc(C(=O)N2CC(C(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)C2)cc1
• InChI: InChI=1S/C44H45N5O7/c50-36-16-14-34(35-15-17-39(52)47-40(35)36)37(51)24-45-22-28-6-8-29(9-7-28)23-46-41(53)31-10-12-32(13-11-31)42(54)49-26-44(27-49,33-4-2-1-3-5-33)43(55)56-38-25-48-20-18-30(38)19-21-48/h1-17,30,37-38,45,50-51H,18-27H2,(H,46,53)(H,47,52)/t37?,38-/m0/s1
• InChIKey: IAVYEZFMULJNFT-OALPUDEUSA-N
• XLogP: 4.02
• TPSA: 164.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.87
LogP ≤ 5	4.02
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] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate (CID 174984676) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate is O=C(NCc1ccc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)c1ccc(C(=O)N2CC(C(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)C2)cc1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate?

The InChIKey is IAVYEZFMULJNFT-OALPUDEUSA-N. The full InChI is InChI=1S/C44H45N5O7/c50-36-16-14-34(35-15-17-39(52)47-40(35)36)37(51)24-45-22-28-6-8-29(9-7-28)23-46-41(53)31-10-12-32(13-11-31)42(54)49-26-44(27-49,33-4-2-1-3-5-33)43(55)56-38-25-48-20-18-30(38)19-21-48/h1-17,30,37-38,45,50-51H,18-27H2,(H,46,53)(H,47,52)/t37?,38-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate has a molecular weight of 755.87 g/mol, XLogP of 4.02, 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] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate is sourced from PubChem (CID 174984676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).