(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate

C55H58N4O9 — CID 152927616

About (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate (PubChem CID 152927616) has the molecular formula C55H58N4O9 and a molecular weight of 919.09 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate
• PubChem CID: 152927616
• Molecular Formula: C55H58N4O9
• Molecular Weight: 919.09 g/mol
• Exact Mass: 918.42
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate
• SMILES: O=C(COc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)N1CC2(C1)CN(C(=O)c1ccc(CCCC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc1)C2
• InChI: InChI=1S/C55H58N4O9/c60-47(45-22-24-48(61)51-46(45)23-25-49(62)56-51)17-8-7-10-38-18-20-41(21-19-38)52(64)59-36-54(37-59)34-58(35-54)50(63)33-67-44-16-9-15-43(30-44)55(66,42-13-5-2-6-14-42)53(65)68-32-40-26-28-57(29-27-40)31-39-11-3-1-4-12-39/h1-6,9,11-16,18-25,30,40,47,60-61,66H,7-8,10,17,26-29,31-37H2,(H,56,62)/t47-,55-/m0/s1
• InChIKey: UKHVRXPOLLDSJY-GSIPIBDLSA-N
• XLogP: 6.73
• TPSA: 172.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.09
LogP ≤ 5	6.73
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 (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate (CID 152927616) is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate.

What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate?

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate is O=C(COc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)N1CC2(C1)CN(C(=O)c1ccc(CCCC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc1)C2.

What is the InChIKey of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate?

The InChIKey is UKHVRXPOLLDSJY-GSIPIBDLSA-N. The full InChI is InChI=1S/C55H58N4O9/c60-47(45-22-24-48(61)51-46(45)23-25-49(62)56-51)17-8-7-10-38-18-20-41(21-19-38)52(64)59-36-54(37-59)34-58(35-54)50(63)33-67-44-16-9-15-43(30-44)55(66,42-13-5-2-6-14-42)53(65)68-32-40-26-28-57(29-27-40)31-39-11-3-1-4-12-39/h1-6,9,11-16,18-25,30,40,47,60-61,66H,7-8,10,17,26-29,31-37H2,(H,56,62)/t47-,55-/m0/s1.

What are the key properties of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate?

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate has a molecular weight of 919.09 g/mol, XLogP of 6.73, 17 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 (2S)-2-hydroxy-2-[3-[2-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-oxoethoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 152927616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).