[(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]-3-methoxyphenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate

C45H47N5O8 — CID 174986119

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]-3-methoxyphenyl]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]-3-methoxyphenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate (PubChem CID 174986119) has the molecular formula C45H47N5O8 and a molecular weight of 785.90 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]-3-methoxyphenyl]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]-3-methoxyphenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate
• PubChem CID: 174986119
• Molecular Formula: C45H47N5O8
• Molecular Weight: 785.90 g/mol
• Exact Mass: 785.34
• 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]-3-methoxyphenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate
• SMILES: COc1cc(CNC(=O)c2ccc(C(=O)N3CC(C(=O)O[C@H]4CN5CCC4CC5)(c4ccccc4)C3)cc2)ccc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C45H47N5O8/c1-57-38-21-28(7-8-32(38)23-46-24-37(52)34-13-15-36(51)41-35(34)14-16-40(53)48-41)22-47-42(54)30-9-11-31(12-10-30)43(55)50-26-45(27-50,33-5-3-2-4-6-33)44(56)58-39-25-49-19-17-29(39)18-20-49/h2-16,21,29,37,39,46,51-52H,17-20,22-27H2,1H3,(H,47,54)(H,48,53)/t37?,39-/m0/s1
• InChIKey: DFXCIBFBDYIWMW-ZJOZMMEXSA-N
• XLogP: 4.03
• TPSA: 173.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	785.90
LogP ≤ 5	4.03
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] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]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]-3-methoxyphenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate (CID 174986119) 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]-3-methoxyphenyl]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]-3-methoxyphenyl]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]-3-methoxyphenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate is COc1cc(CNC(=O)c2ccc(C(=O)N3CC(C(=O)O[C@H]4CN5CCC4CC5)(c4ccccc4)C3)cc2)ccc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.

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]-3-methoxyphenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate?

The InChIKey is DFXCIBFBDYIWMW-ZJOZMMEXSA-N. The full InChI is InChI=1S/C45H47N5O8/c1-57-38-21-28(7-8-32(38)23-46-24-37(52)34-13-15-36(51)41-35(34)14-16-40(53)48-41)22-47-42(54)30-9-11-31(12-10-30)43(55)50-26-45(27-50,33-5-3-2-4-6-33)44(56)58-39-25-49-19-17-29(39)18-20-49/h2-16,21,29,37,39,46,51-52H,17-20,22-27H2,1H3,(H,47,54)(H,48,53)/t37?,39-/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]-3-methoxyphenyl]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]-3-methoxyphenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate has a molecular weight of 785.90 g/mol, XLogP of 4.03, 13 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] 1-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyphenyl]methylcarbamoyl]benzoyl]-3-phenylazetidine-3-carboxylate is sourced from PubChem (CID 174986119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).