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

C52H56N4O7 — CID 155433053

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

(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]phenyl]-2-phenylacetate (PubChem CID 155433053) has the molecular formula C52H56N4O7 and a molecular weight of 849.04 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]phenyl]-2-phenylacetate
• PubChem CID: 155433053
• Molecular Formula: C52H56N4O7
• Molecular Weight: 849.04 g/mol
• Exact Mass: 848.41
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]phenyl]-2-phenylacetate
• SMILES: O=C(c1ccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CCC(c2cccc(C(O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)CC1
• InChI: InChI=1S/C52H56N4O7/c57-46-20-18-44(45-19-21-48(59)54-49(45)46)47(58)33-53-27-22-36-14-16-40(17-15-36)50(60)56-30-25-39(26-31-56)41-10-7-13-43(32-41)52(62,42-11-5-2-6-12-42)51(61)63-35-38-23-28-55(29-24-38)34-37-8-3-1-4-9-37/h1-21,32,38-39,47,53,57-58,62H,22-31,33-35H2,(H,54,59)
• InChIKey: WKRZFUUGOIWNNT-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 155.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.04
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]phenyl]-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]phenyl]-2-phenylacetate (CID 155433053) is (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]phenyl]-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]phenyl]-2-phenylacetate is O=C(c1ccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CCC(c2cccc(C(O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)CC1.

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

The InChIKey is WKRZFUUGOIWNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N4O7/c57-46-20-18-44(45-19-21-48(59)54-49(45)46)47(58)33-53-27-22-36-14-16-40(17-15-36)50(60)56-30-25-39(26-31-56)41-10-7-13-43(32-41)52(62,42-11-5-2-6-12-42)51(61)63-35-38-23-28-55(29-24-38)34-37-8-3-1-4-9-37/h1-21,32,38-39,47,53,57-58,62H,22-31,33-35H2,(H,54,59).

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

(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]phenyl]-2-phenylacetate has a molecular weight of 849.04 g/mol, XLogP of 6.81, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[1-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperidin-4-yl]phenyl]-2-phenylacetate is sourced from PubChem (CID 155433053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).