[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate

C53H57N5O8 — CID 123943863

About [1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate

[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate (PubChem CID 123943863) has the molecular formula C53H57N5O8 and a molecular weight of 892.07 g/mol. Its IUPAC name is [1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: [1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate
• PubChem CID: 123943863
• Molecular Formula: C53H57N5O8
• Molecular Weight: 892.07 g/mol
• Exact Mass: 891.42
• IUPAC Name: [1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCC3CCN(c4ccc(CNCC(O)c5ccc(O)c6[nH]c(=O)ccc56)cc4)CC3)cc2)c1)OC1CN2CCC1CC2
• InChI: InChI=1S/C53H57N5O8/c59-46-19-17-44(45-18-20-49(61)55-51(45)46)47(60)31-54-30-35-11-15-42(16-12-35)58-27-21-37(22-28-58)34-65-52(62)40-13-9-36(10-14-40)33-64-43-8-4-7-41(29-43)50(39-5-2-1-3-6-39)56-53(63)66-48-32-57-25-23-38(48)24-26-57/h1-20,29,37-38,47-48,50,54,59-60H,21-28,30-34H2,(H,55,61)(H,56,63)
• InChIKey: RKCKOERMMNGGKP-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 165.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.07
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate?

The IUPAC name of [1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate (CID 123943863) is [1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate.

What is the SMILES notation for [1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate?

The canonical SMILES for [1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate is O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCC3CCN(c4ccc(CNCC(O)c5ccc(O)c6[nH]c(=O)ccc56)cc4)CC3)cc2)c1)OC1CN2CCC1CC2.

What is the InChIKey of [1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate?

The InChIKey is RKCKOERMMNGGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57N5O8/c59-46-19-17-44(45-18-20-49(61)55-51(45)46)47(60)31-54-30-35-11-15-42(16-12-35)58-27-21-37(22-28-58)34-65-52(62)40-13-9-36(10-14-40)33-64-43-8-4-7-41(29-43)50(39-5-2-1-3-6-39)56-53(63)66-48-32-57-25-23-38(48)24-26-57/h1-20,29,37-38,47-48,50,54,59-60H,21-28,30-34H2,(H,55,61)(H,56,63).

What are the key properties of [1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate?

[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate has a molecular weight of 892.07 g/mol, XLogP of 7.62, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]piperidin-4-yl]methyl 4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 123943863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).