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

C53H59N5O9 — CID 122461643

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate (PubChem CID 122461643) has the molecular formula C53H59N5O9 and a molecular weight of 910.08 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate
• PubChem CID: 122461643
• Molecular Formula: C53H59N5O9
• Molecular Weight: 910.08 g/mol
• Exact Mass: 909.43
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate
• SMILES: CCN(CCNC(=O)c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)COc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1
• InChI: InChI=1S/C53H59N5O9/c1-2-58(31-28-55-51(63)40-18-16-37(17-19-40)24-27-54-33-47(60)44-20-22-46(59)50-45(44)21-23-48(61)56-50)49(62)36-66-43-15-9-14-42(32-43)53(65,41-12-7-4-8-13-41)52(64)67-35-39-25-29-57(30-26-39)34-38-10-5-3-6-11-38/h3-23,32,39,47,54,59-60,65H,2,24-31,33-36H2,1H3,(H,55,63)(H,56,61)/t47-,53-/m0/s1
• InChIKey: UNSMFWIXEVGPGV-JQBBGQSUSA-N
• XLogP: 5.45
• TPSA: 193.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	910.08
LogP ≤ 5	5.45
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-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate (CID 122461643) is (1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate is CCN(CCNC(=O)c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)COc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1.

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

The InChIKey is UNSMFWIXEVGPGV-JQBBGQSUSA-N. The full InChI is InChI=1S/C53H59N5O9/c1-2-58(31-28-55-51(63)40-18-16-37(17-19-40)24-27-54-33-47(60)44-20-22-46(59)50-45(44)21-23-48(61)56-50)49(62)36-66-43-15-9-14-42(32-43)53(65,41-12-7-4-8-13-41)52(64)67-35-39-25-29-57(30-26-39)34-38-10-5-3-6-11-38/h3-23,32,39,47,54,59-60,65H,2,24-31,33-36H2,1H3,(H,55,63)(H,56,61)/t47-,53-/m0/s1.

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate has a molecular weight of 910.08 g/mol, XLogP of 5.45, 21 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-[3-[2-[ethyl-[2-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]ethyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 122461643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).