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

C53H53N5O8 — CID 126625372

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

(1-benzylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]-2-phenylacetate (PubChem CID 126625372) has the molecular formula C53H53N5O8 and a molecular weight of 888.03 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]-2-phenylacetate
• PubChem CID: 126625372
• Molecular Formula: C53H53N5O8
• Molecular Weight: 888.03 g/mol
• Exact Mass: 887.39
• IUPAC Name: (1-benzylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]-2-phenylacetate
• SMILES: O=C(NCc1ccc(COc2cccc([C@](O)(C(=O)OC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)cc1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C53H53N5O8/c59-47-24-22-45(46-23-25-49(61)57-50(46)47)48(60)33-54-31-36-18-20-42(21-19-36)56-52(63)55-32-37-14-16-39(17-15-37)35-65-44-13-7-12-41(30-44)53(64,40-10-5-2-6-11-40)51(62)66-43-26-28-58(29-27-43)34-38-8-3-1-4-9-38/h1-25,30,43,48,54,59-60,64H,26-29,31-35H2,(H,57,61)(H2,55,56,63)/t48-,53-/m0/s1
• InChIKey: DKCOFFCGMYGFMF-SAXLDXEJSA-N
• XLogP: 7.40
• TPSA: 185.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.03
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1-benzylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]-2-phenylacetate (CID 126625372) is (1-benzylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]-2-phenylacetate is O=C(NCc1ccc(COc2cccc([C@](O)(C(=O)OC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)cc1)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

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

The InChIKey is DKCOFFCGMYGFMF-SAXLDXEJSA-N. The full InChI is InChI=1S/C53H53N5O8/c59-47-24-22-45(46-23-25-49(61)57-50(46)47)48(60)33-54-31-36-18-20-42(21-19-36)56-52(63)55-32-37-14-16-39(17-15-37)35-65-44-13-7-12-41(30-44)53(64,40-10-5-2-6-11-40)51(62)66-43-26-28-58(29-27-43)34-38-8-3-1-4-9-38/h1-25,30,43,48,54,59-60,64H,26-29,31-35H2,(H,57,61)(H2,55,56,63)/t48-,53-/m0/s1.

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

(1-benzylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]-2-phenylacetate has a molecular weight of 888.03 g/mol, XLogP of 7.40, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 126625372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).