(1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]methoxy]phenyl]-2-phenylacetate

C56H57N5O8 — CID 126625360

About (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]methoxy]phenyl]-2-phenylacetate

(1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]methoxy]phenyl]-2-phenylacetate (PubChem CID 126625360) has the molecular formula C56H57N5O8 and a molecular weight of 928.10 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]methoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]methoxy]phenyl]-2-phenylacetate
• PubChem CID: 126625360
• Molecular Formula: C56H57N5O8
• Molecular Weight: 928.10 g/mol
• Exact Mass: 927.42
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]methoxy]phenyl]-2-phenylacetate
• SMILES: O=C(NCCNC(=O)c1ccc(COc2cccc(C(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)cc1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C56H57N5O8/c62-49-24-22-47(48-23-25-51(64)60-53(48)49)50(63)34-57-33-38-14-18-43(19-15-38)54(65)58-28-29-59-55(66)44-20-16-40(17-21-44)36-68-46-13-7-12-45(32-46)52(42-10-5-2-6-11-42)56(67)69-37-41-26-30-61(31-27-41)35-39-8-3-1-4-9-39/h1-25,32,41,50,52,57,62-63H,26-31,33-37H2,(H,58,65)(H,59,66)(H,60,64)/t50-,52?/m0/s1
• InChIKey: UWIFELUWIBNSQM-FMHWCTJVSA-N
• XLogP: 7.38
• TPSA: 182.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.10
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	6
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 (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]methoxy]phenyl]-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]methoxy]phenyl]-2-phenylacetate (CID 126625360) is (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]methoxy]phenyl]-2-phenylacetate.

What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]methoxy]phenyl]-2-phenylacetate?

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]methoxy]phenyl]-2-phenylacetate is O=C(NCCNC(=O)c1ccc(COc2cccc(C(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)cc1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

What is the InChIKey of (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]methoxy]phenyl]-2-phenylacetate?

The InChIKey is UWIFELUWIBNSQM-FMHWCTJVSA-N. The full InChI is InChI=1S/C56H57N5O8/c62-49-24-22-47(48-23-25-51(64)60-53(48)49)50(63)34-57-33-38-14-18-43(19-15-38)54(65)58-28-29-59-55(66)44-20-16-40(17-21-44)36-68-46-13-7-12-45(32-46)52(42-10-5-2-6-11-42)56(67)69-37-41-26-30-61(31-27-41)35-39-8-3-1-4-9-39/h1-25,32,41,50,52,57,62-63H,26-31,33-37H2,(H,58,65)(H,59,66)(H,60,64)/t50-,52?/m0/s1.

What are the key properties of (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]methoxy]phenyl]-2-phenylacetate?

(1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]methoxy]phenyl]-2-phenylacetate has a molecular weight of 928.10 g/mol, XLogP of 7.38, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethylcarbamoyl]phenyl]methoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 126625360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).