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

C53H57N5O9 — CID 135158527

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

(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate (PubChem CID 135158527) has the molecular formula C53H57N5O9 and a molecular weight of 908.07 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate
• PubChem CID: 135158527
• Molecular Formula: C53H57N5O9
• Molecular Weight: 908.07 g/mol
• Exact Mass: 907.42
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate
• SMILES: O=C(N[C@@H]1CCCN(C(=O)COc2cccc(C(O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)C1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• 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)55-42-14-8-26-58(33-42)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,55,63)(H,56,61)/t42-,47+,53?/m1/s1
• InChIKey: DXIUQMCJLMBRSM-VCCZHHJZSA-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 2-hydroxy-2-[3-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate?

The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate (CID 135158527) is (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate is O=C(N[C@@H]1CCCN(C(=O)COc2cccc(C(O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)C1)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-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate?

The InChIKey is DXIUQMCJLMBRSM-VCCZHHJZSA-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)55-42-14-8-26-58(33-42)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,55,63)(H,56,61)/t42-,47+,53?/m1/s1.

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

(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]piperidin-1-yl]-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 2-hydroxy-2-[3-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 135158527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).