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

C54H59N5O9 — CID 135158595

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

(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]acetyl]piperidin-4-yl]methoxy]phenyl]-2-phenylacetate (PubChem CID 135158595) has the molecular formula C54H59N5O9 and a molecular weight of 922.09 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]acetyl]piperidin-4-yl]methoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]acetyl]piperidin-4-yl]methoxy]phenyl]-2-phenylacetate
• PubChem CID: 135158595
• Molecular Formula: C54H59N5O9
• Molecular Weight: 922.09 g/mol
• Exact Mass: 921.43
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]acetyl]piperidin-4-yl]methoxy]phenyl]-2-phenylacetate
• SMILES: O=C(NCC(=O)N1CCC(COc2cccc(C(O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)CC1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C54H59N5O9/c60-47-20-18-45(46-19-21-49(62)57-51(46)47)48(61)32-55-31-37-14-16-41(17-15-37)52(64)56-33-50(63)59-28-24-40(25-29-59)35-67-44-13-7-12-43(30-44)54(66,42-10-5-2-6-11-42)53(65)68-36-39-22-26-58(27-23-39)34-38-8-3-1-4-9-38/h1-21,30,39-40,48,55,60-61,66H,22-29,31-36H2,(H,56,64)(H,57,62)/t48-,54?/m0/s1
• InChIKey: HUWSUMPRGQQWBJ-WCCKJWAYSA-N
• XLogP: 5.80
• TPSA: 193.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	922.09
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]acetyl]piperidin-4-yl]methoxy]phenyl]-2-phenylacetate (CID 135158595) is (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]acetyl]piperidin-4-yl]methoxy]phenyl]-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]acetyl]piperidin-4-yl]methoxy]phenyl]-2-phenylacetate is O=C(NCC(=O)N1CCC(COc2cccc(C(O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)CC1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

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

The InChIKey is HUWSUMPRGQQWBJ-WCCKJWAYSA-N. The full InChI is InChI=1S/C54H59N5O9/c60-47-20-18-45(46-19-21-49(62)57-51(46)47)48(61)32-55-31-37-14-16-41(17-15-37)52(64)56-33-50(63)59-28-24-40(25-29-59)35-67-44-13-7-12-43(30-44)54(66,42-10-5-2-6-11-42)53(65)68-36-39-22-26-58(27-23-39)34-38-8-3-1-4-9-38/h1-21,30,39-40,48,55,60-61,66H,22-29,31-36H2,(H,56,64)(H,57,62)/t48-,54?/m0/s1.

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

(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]acetyl]piperidin-4-yl]methoxy]phenyl]-2-phenylacetate has a molecular weight of 922.09 g/mol, XLogP of 5.80, 18 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 2-hydroxy-2-[3-[[1-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]acetyl]piperidin-4-yl]methoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 135158595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).