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

C52H57N5O9 — CID 135158572

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

(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]propylamino]-2-oxoethoxy]phenyl]-2-phenylacetate (PubChem CID 135158572) has the molecular formula C52H57N5O9 and a molecular weight of 896.05 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]propylamino]-2-oxoethoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]propylamino]-2-oxoethoxy]phenyl]-2-phenylacetate
• PubChem CID: 135158572
• Molecular Formula: C52H57N5O9
• Molecular Weight: 896.05 g/mol
• Exact Mass: 895.42
• IUPAC Name: (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]propylamino]-2-oxoethoxy]phenyl]-2-phenylacetate
• SMILES: O=C(COc1cccc(C(O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)NCCCNC(=O)c1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C52H57N5O9/c58-45-21-19-43(44-20-22-47(60)56-49(44)45)46(59)32-53-28-23-36-15-17-39(18-16-36)50(62)55-27-8-26-54-48(61)35-65-42-14-7-13-41(31-42)52(64,40-11-5-2-6-12-40)51(63)66-34-38-24-29-57(30-25-38)33-37-9-3-1-4-10-37/h1-7,9-22,31,38,46,53,58-59,64H,8,23-30,32-35H2,(H,54,61)(H,55,62)(H,56,60)/t46-,52?/m0/s1
• InChIKey: DVMMEHCKHSAXGN-XPZPXZBNSA-N
• XLogP: 5.11
• TPSA: 202.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	896.05
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]propylamino]-2-oxoethoxy]phenyl]-2-phenylacetate (CID 135158572) is (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]propylamino]-2-oxoethoxy]phenyl]-2-phenylacetate.

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

The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]propylamino]-2-oxoethoxy]phenyl]-2-phenylacetate is O=C(COc1cccc(C(O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)NCCCNC(=O)c1ccc(CCNC[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-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]propylamino]-2-oxoethoxy]phenyl]-2-phenylacetate?

The InChIKey is DVMMEHCKHSAXGN-XPZPXZBNSA-N. The full InChI is InChI=1S/C52H57N5O9/c58-45-21-19-43(44-20-22-47(60)56-49(44)45)46(59)32-53-28-23-36-15-17-39(18-16-36)50(62)55-27-8-26-54-48(61)35-65-42-14-7-13-41(31-42)52(64,40-11-5-2-6-12-40)51(63)66-34-38-24-29-57(30-25-38)33-37-9-3-1-4-10-37/h1-7,9-22,31,38,46,53,58-59,64H,8,23-30,32-35H2,(H,54,61)(H,55,62)(H,56,60)/t46-,52?/m0/s1.

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

(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]propylamino]-2-oxoethoxy]phenyl]-2-phenylacetate has a molecular weight of 896.05 g/mol, XLogP of 5.11, 21 rotatable bonds, 7 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-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]benzoyl]amino]propylamino]-2-oxoethoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 135158572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).