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

C48H50N4O7 — CID 167055147

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

(1-benzylpyrrolidin-3-yl)methyl 2-[3-[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]-2-phenylacetate (PubChem CID 167055147) has the molecular formula C48H50N4O7 and a molecular weight of 794.95 g/mol. Its IUPAC name is (1-benzylpyrrolidin-3-yl)methyl 2-[3-[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: (1-benzylpyrrolidin-3-yl)methyl 2-[3-[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]-2-phenylacetate
• PubChem CID: 167055147
• Molecular Formula: C48H50N4O7
• Molecular Weight: 794.95 g/mol
• Exact Mass: 794.37
• IUPAC Name: (1-benzylpyrrolidin-3-yl)methyl 2-[3-[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]-2-phenylacetate
• SMILES: O=C(NCCCOc1cccc(C(C(=O)OCC2CCN(Cc3ccccc3)C2)c2ccccc2)c1)c1ccc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C48H50N4O7/c53-42-21-19-40(41-20-22-44(55)51-46(41)42)43(54)29-49-28-33-15-17-37(18-16-33)47(56)50-24-8-26-58-39-14-7-13-38(27-39)45(36-11-5-2-6-12-36)48(57)59-32-35-23-25-52(31-35)30-34-9-3-1-4-10-34/h1-7,9-22,27,35,43,45,49,53-54H,8,23-26,28-32H2,(H,50,56)(H,51,55)
• InChIKey: CLTRLJODBJGHRX-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 153.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.95
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1-benzylpyrrolidin-3-yl)methyl 2-[3-[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]-2-phenylacetate (CID 167055147) is (1-benzylpyrrolidin-3-yl)methyl 2-[3-[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]-2-phenylacetate.

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

The canonical SMILES for (1-benzylpyrrolidin-3-yl)methyl 2-[3-[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]-2-phenylacetate is O=C(NCCCOc1cccc(C(C(=O)OCC2CCN(Cc3ccccc3)C2)c2ccccc2)c1)c1ccc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

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

The InChIKey is CLTRLJODBJGHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N4O7/c53-42-21-19-40(41-20-22-44(55)51-46(41)42)43(54)29-49-28-33-15-17-37(18-16-33)47(56)50-24-8-26-58-39-14-7-13-38(27-39)45(36-11-5-2-6-12-36)48(57)59-32-35-23-25-52(31-35)30-34-9-3-1-4-10-34/h1-7,9-22,27,35,43,45,49,53-54H,8,23-26,28-32H2,(H,50,56)(H,51,55).

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

(1-benzylpyrrolidin-3-yl)methyl 2-[3-[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]-2-phenylacetate has a molecular weight of 794.95 g/mol, XLogP of 6.45, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpyrrolidin-3-yl)methyl 2-[3-[3-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 167055147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).