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

C₅₃H₅₇N₅O₉ — CID 122488319

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate (PubChem CID 122488319) has the molecular formula C₅₃H₅₇N₅O₉ and a molecular weight of 908.07 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate
• PubChem CID: 122488319
• Molecular Formula: C₅₃H₅₇N₅O₉
• Molecular Weight: 908.07 g/mol
• Exact Mass: 907.42
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate
• SMILES: O=C(COc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)N[C@@H]1CCCN(C(=O)c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)C1
• InChI: InChI=1S/C53H57N5O9/c59-46-22-20-44(45-21-23-48(61)56-50(45)46)47(60)31-54-30-36-16-18-39(19-17-36)51(63)58-26-8-14-42(33-58)55-49(62)35-66-43-15-7-13-41(29-43)53(65,40-11-5-2-6-12-40)52(64)67-34-38-24-27-57(28-25-38)32-37-9-3-1-4-10-37/h1-7,9-13,15-23,29,38,42,47,54,59-60,65H,8,14,24-28,30-35H2,(H,55,62)(H,56,61)/t42-,47+,53+/m1/s1
• InChIKey: FHTCZKAWLMUPQA-GBNRXYNOSA-N
• XLogP: 5.55
• TPSA: 193.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	908.07
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate (CID 122488319) is (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate is O=C(COc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)N[C@@H]1CCCN(C(=O)c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)C1.

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

The InChIKey is FHTCZKAWLMUPQA-GBNRXYNOSA-N. The full InChI is InChI=1S/C53H57N5O9/c59-46-22-20-44(45-21-23-48(61)56-50(45)46)47(60)31-54-30-36-16-18-39(19-17-36)51(63)58-26-8-14-42(33-58)55-49(62)35-66-43-15-7-13-41(29-43)53(65,40-11-5-2-6-12-40)52(64)67-34-38-24-27-57(28-25-38)32-37-9-3-1-4-10-37/h1-7,9-13,15-23,29,38,42,47,54,59-60,65H,8,14,24-28,30-35H2,(H,55,62)(H,56,61)/t42-,47+,53+/m1/s1.

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

(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate has a molecular weight of 908.07 g/mol, XLogP of 5.55, 17 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-[2-[[(3R)-1-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 122488319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122488319 — identifiers, structure, computed properties (public domain)

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