(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate

C50H54N4O9 — CID 122455409

About (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate (PubChem CID 122455409) has the molecular formula C50H54N4O9 and a molecular weight of 855.00 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate
• PubChem CID: 122455409
• Molecular Formula: C50H54N4O9
• Molecular Weight: 855.00 g/mol
• Exact Mass: 854.39
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate
• SMILES: COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C50H54N4O9/c1-61-45-28-36(16-17-37(45)30-51-31-44(56)41-18-20-43(55)47-42(41)19-21-46(57)53-47)48(58)52-24-9-27-62-40-15-8-14-39(29-40)50(60,38-12-6-3-7-13-38)49(59)63-33-35-22-25-54(26-23-35)32-34-10-4-2-5-11-34/h2-8,10-21,28-29,35,44,51,55-56,60H,9,22-27,30-33H2,1H3,(H,52,58)(H,53,57)/t44-,50-/m0/s1
• InChIKey: BEAHWTUOXGWPGA-MQYYMTMWSA-N
• XLogP: 5.96
• TPSA: 182.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	855.00
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	6
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-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate (CID 122455409) is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate is COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

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

The InChIKey is BEAHWTUOXGWPGA-MQYYMTMWSA-N. The full InChI is InChI=1S/C50H54N4O9/c1-61-45-28-36(16-17-37(45)30-51-31-44(56)41-18-20-43(55)47-42(41)19-21-46(57)53-47)48(58)52-24-9-27-62-40-15-8-14-39(29-40)50(60,38-12-6-3-7-13-38)49(59)63-33-35-22-25-54(26-23-35)32-34-10-4-2-5-11-34/h2-8,10-21,28-29,35,44,51,55-56,60H,9,22-27,30-33H2,1H3,(H,52,58)(H,53,57)/t44-,50-/m0/s1.

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate has a molecular weight of 855.00 g/mol, XLogP of 5.96, 19 rotatable bonds, 6 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-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]propoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 122455409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).