(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate

C62H65N5O9 — CID 122488338

About (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate (PubChem CID 122488338) has the molecular formula C62H65N5O9 and a molecular weight of 1024.23 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate
• PubChem CID: 122488338
• Molecular Formula: C62H65N5O9
• Molecular Weight: 1024.23 g/mol
• Exact Mass: 1023.48
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate
• SMILES: O=C(c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CCC2(CC1)CN(C(=O)c1ccc(COc3cccc([C@](O)(C(=O)OCC4CCN(Cc5ccccc5)CC4)c4ccccc4)c3)cc1)C2
• InChI: InChI=1S/C62H65N5O9/c68-54-24-22-52(53-23-25-56(70)64-57(53)54)55(69)37-63-31-26-43-14-18-47(19-15-43)58(71)66-34-29-61(30-35-66)41-67(42-61)59(72)48-20-16-45(17-21-48)39-75-51-13-7-12-50(36-51)62(74,49-10-5-2-6-11-49)60(73)76-40-46-27-32-65(33-28-46)38-44-8-3-1-4-9-44/h1-25,36,46,55,63,68-69,74H,26-35,37-42H2,(H,64,70)/t55-,62-/m0/s1
• InChIKey: UPTUVVXQUWXENQ-BNNKMGPZSA-N
• XLogP: 7.75
• TPSA: 184.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.23
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate (CID 122488338) is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate.

What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate?

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate is O=C(c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)N1CCC2(CC1)CN(C(=O)c1ccc(COc3cccc([C@](O)(C(=O)OCC4CCN(Cc5ccccc5)CC4)c4ccccc4)c3)cc1)C2.

What is the InChIKey of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate?

The InChIKey is UPTUVVXQUWXENQ-BNNKMGPZSA-N. The full InChI is InChI=1S/C62H65N5O9/c68-54-24-22-52(53-23-25-56(70)64-57(53)54)55(69)37-63-31-26-43-14-18-47(19-15-43)58(71)66-34-29-61(30-35-66)41-67(42-61)59(72)48-20-16-45(17-21-48)39-75-51-13-7-12-50(36-51)62(74,49-10-5-2-6-11-49)60(73)76-40-46-27-32-65(33-28-46)38-44-8-3-1-4-9-44/h1-25,36,46,55,63,68-69,74H,26-35,37-42H2,(H,64,70)/t55-,62-/m0/s1.

What are the key properties of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate?

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate has a molecular weight of 1024.23 g/mol, XLogP of 7.75, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[[4-[7-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]-2,7-diazaspiro[3.5]nonane-2-carbonyl]phenyl]methoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 122488338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).