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

C59H61N5O8 — CID 145136100

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

(1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[4-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate (PubChem CID 145136100) has the molecular formula C59H61N5O8 and a molecular weight of 968.16 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[4-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[4-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate
• PubChem CID: 145136100
• Molecular Formula: C59H61N5O8
• Molecular Weight: 968.16 g/mol
• Exact Mass: 967.45
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[4-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate
• SMILES: O=C(OCC1CCN(Cc2ccccc2)CC1)C(c1ccccc1)c1cccc(OCc2ccc(C(=O)N3CCN(C(=O)c4ccc(CCNCC(O)c5ccc(O)c6[nH]c(=O)ccc56)cc4)CC3)cc2)c1
• InChI: InChI=1S/C59H61N5O8/c65-52-24-22-50(51-23-25-54(67)61-56(51)52)53(66)37-60-29-26-41-14-18-46(19-15-41)57(68)63-32-34-64(35-33-63)58(69)47-20-16-43(17-21-47)39-71-49-13-7-12-48(36-49)55(45-10-5-2-6-11-45)59(70)72-40-44-27-30-62(31-28-44)38-42-8-3-1-4-9-42/h1-25,36,44,53,55,60,65-66H,26-35,37-40H2,(H,61,67)
• InChIKey: CJGYRXNQHYZIAE-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 164.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.16
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
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-[4-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[4-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate (CID 145136100) is (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[4-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[4-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate is O=C(OCC1CCN(Cc2ccccc2)CC1)C(c1ccccc1)c1cccc(OCc2ccc(C(=O)N3CCN(C(=O)c4ccc(CCNCC(O)c5ccc(O)c6[nH]c(=O)ccc56)cc4)CC3)cc2)c1.

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

The InChIKey is CJGYRXNQHYZIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61N5O8/c65-52-24-22-50(51-23-25-54(67)61-56(51)52)53(66)37-60-29-26-41-14-18-46(19-15-41)57(68)63-32-34-64(35-33-63)58(69)47-20-16-43(17-21-47)39-71-49-13-7-12-48(36-49)55(45-10-5-2-6-11-45)59(70)72-40-44-27-30-62(31-28-44)38-42-8-3-1-4-9-42/h1-25,36,44,53,55,60,65-66H,26-35,37-40H2,(H,61,67).

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

(1-benzylpiperidin-4-yl)methyl 2-[3-[[4-[4-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate has a molecular weight of 968.16 g/mol, XLogP of 7.86, 18 rotatable bonds, 4 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-[4-[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]piperazine-1-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 145136100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).