(1-benzylpiperidin-4-yl)methyl 2-[3-[[3-[benzyl-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetate

C56H58N4O8 — CID 122461737

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

(1-benzylpiperidin-4-yl)methyl 2-[3-[[3-[benzyl-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 122461737) has the molecular formula C56H58N4O8 and a molecular weight of 915.10 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-[3-[[3-[benzyl-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl 2-[3-[[3-[benzyl-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetate
• PubChem CID: 122461737
• Molecular Formula: C56H58N4O8
• Molecular Weight: 915.10 g/mol
• Exact Mass: 914.43
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl 2-[3-[[3-[benzyl-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetate
• SMILES: O=C(c1cccc(COc2cccc(C(O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)c1)N(CCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1ccccc1
• InChI: InChI=1S/C56H58N4O8/c61-50-25-23-48(49-24-26-52(63)58-53(49)50)51(62)35-57-29-12-30-60(37-41-15-6-2-7-16-41)54(64)44-18-10-17-43(33-44)39-67-47-22-11-21-46(34-47)56(66,45-19-8-3-9-20-45)55(65)68-38-42-27-31-59(32-28-42)36-40-13-4-1-5-14-40/h1-11,13-26,33-34,42,51,57,61-62,66H,12,27-32,35-39H2,(H,58,63)
• InChIKey: SLCBCRSHYGYFRD-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 164.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.10
LogP ≤ 5	7.86
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 (1-benzylpiperidin-4-yl)methyl 2-[3-[[3-[benzyl-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-[3-[[3-[benzyl-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetate (CID 122461737) is (1-benzylpiperidin-4-yl)methyl 2-[3-[[3-[benzyl-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-[3-[[3-[benzyl-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetate is O=C(c1cccc(COc2cccc(C(O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)c1)N(CCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1ccccc1.

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

The InChIKey is SLCBCRSHYGYFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N4O8/c61-50-25-23-48(49-24-26-52(63)58-53(49)50)51(62)35-57-29-12-30-60(37-41-15-6-2-7-16-41)54(64)44-18-10-17-43(33-44)39-67-47-22-11-21-46(34-47)56(66,45-19-8-3-9-20-45)55(65)68-38-42-27-31-59(32-28-42)36-40-13-4-1-5-14-40/h1-11,13-26,33-34,42,51,57,61-62,66H,12,27-32,35-39H2,(H,58,63).

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

(1-benzylpiperidin-4-yl)methyl 2-[3-[[3-[benzyl-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 915.10 g/mol, XLogP of 7.86, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methyl 2-[3-[[3-[benzyl-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]carbamoyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 122461737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).