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

C50H48N4O7S — CID 134180040

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

(1-benzylpiperidin-4-yl) 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate (PubChem CID 134180040) has the molecular formula C50H48N4O7S and a molecular weight of 849.02 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl) 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl) 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
• PubChem CID: 134180040
• Molecular Formula: C50H48N4O7S
• Molecular Weight: 849.02 g/mol
• Exact Mass: 848.32
• IUPAC Name: (1-benzylpiperidin-4-yl) 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
• SMILES: O=C(NCc1ccc(-c2cccc(C(O)(C(=O)OC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)s1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C50H48N4O7S/c55-43-21-19-41(42-20-23-46(57)53-47(42)43)44(56)31-51-29-33-14-16-35(17-15-33)48(58)52-30-40-18-22-45(62-40)36-10-7-13-38(28-36)50(60,37-11-5-2-6-12-37)49(59)61-39-24-26-54(27-25-39)32-34-8-3-1-4-9-34/h1-23,28,39,44,51,55-56,60H,24-27,29-32H2,(H,52,58)(H,53,57)/t44-,50?/m0/s1
• InChIKey: OKGXWLXQOUJEJZ-SDKLCPAFSA-N
• XLogP: 7.16
• TPSA: 164.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.02
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1-benzylpiperidin-4-yl) 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate (CID 134180040) is (1-benzylpiperidin-4-yl) 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl) 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate is O=C(NCc1ccc(-c2cccc(C(O)(C(=O)OC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)s1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

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

The InChIKey is OKGXWLXQOUJEJZ-SDKLCPAFSA-N. The full InChI is InChI=1S/C50H48N4O7S/c55-43-21-19-41(42-20-23-46(57)53-47(42)43)44(56)31-51-29-33-14-16-35(17-15-33)48(58)52-30-40-18-22-45(62-40)36-10-7-13-38(28-36)50(60,37-11-5-2-6-12-37)49(59)61-39-24-26-54(27-25-39)32-34-8-3-1-4-9-34/h1-23,28,39,44,51,55-56,60H,24-27,29-32H2,(H,52,58)(H,53,57)/t44-,50?/m0/s1.

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

(1-benzylpiperidin-4-yl) 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate has a molecular weight of 849.02 g/mol, XLogP of 7.16, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl) 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate is sourced from PubChem (CID 134180040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).