[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[1-[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate

C50H58N6O8 — CID 90198084

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[1-[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[1-[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 90198084) has the molecular formula C50H58N6O8 and a molecular weight of 871.05 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[1-[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[1-[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 90198084
• Molecular Formula: C50H58N6O8
• Molecular Weight: 871.05 g/mol
• Exact Mass: 870.43
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[1-[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: CN(CCCNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(C(=O)N2CCC(COc3cccc(C(NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)CC2)cc1
• InChI: InChI=1S/C50H58N6O8/c1-54(24-6-23-51-30-43(58)40-15-17-42(57)47-41(40)16-18-45(59)52-47)48(60)36-11-13-37(14-12-36)49(61)56-27-19-33(20-28-56)32-63-39-10-5-9-38(29-39)46(35-7-3-2-4-8-35)53-50(62)64-44-31-55-25-21-34(44)22-26-55/h2-5,7-18,29,33-34,43-44,46,51,57-58H,6,19-28,30-32H2,1H3,(H,52,59)(H,53,62)/t43-,44+,46?/m1/s1
• InChIKey: QGZKTZKBGJDBAW-DGNBASGOSA-N
• XLogP: 5.86
• TPSA: 176.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.05
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[1-[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[1-[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate (CID 90198084) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[1-[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[1-[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[1-[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate is CN(CCCNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(C(=O)N2CCC(COc3cccc(C(NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)CC2)cc1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[1-[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate?

The InChIKey is QGZKTZKBGJDBAW-DGNBASGOSA-N. The full InChI is InChI=1S/C50H58N6O8/c1-54(24-6-23-51-30-43(58)40-15-17-42(57)47-41(40)16-18-45(59)52-47)48(60)36-11-13-37(14-12-36)49(61)56-27-19-33(20-28-56)32-63-39-10-5-9-38(29-39)46(35-7-3-2-4-8-35)53-50(62)64-44-31-55-25-21-34(44)22-26-55/h2-5,7-18,29,33-34,43-44,46,51,57-58H,6,19-28,30-32H2,1H3,(H,52,59)(H,53,62)/t43-,44+,46?/m1/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[1-[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[1-[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 871.05 g/mol, XLogP of 5.86, 16 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-[[3-[[1-[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 90198084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).