[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

C43H59F3N2O15 — CID 141261897

About [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 141261897) has the molecular formula C43H59F3N2O15 and a molecular weight of 900.94 g/mol. Its IUPAC name is [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
• PubChem CID: 141261897
• Molecular Formula: C43H59F3N2O15
• Molecular Weight: 900.94 g/mol
• Exact Mass: 900.39
• IUPAC Name: [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
• SMILES: O=C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)OCC1C[C@@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1
• InChI: InChI=1S/C43H59F3N2O15/c44-43(45,46)38-4-2-1-3-35(38)39-28-33-6-5-32(27-36(33)42(52)48-39)37-29-34(47-41(37)51)30-63-40(50)31-62-26-25-61-24-23-60-22-21-59-20-19-58-18-17-57-16-15-56-14-13-55-12-11-54-10-9-53-8-7-49/h1-6,27-28,34,37,49H,7-26,29-31H2,(H,47,51)(H,48,52)/t34?,37-/m0/s1
• InChIKey: ZEZSJEZUDYEVHJ-PQRLSZSZSA-N
• XLogP: 2.89
• TPSA: 200.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.94
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?

The IUPAC name of [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (CID 141261897) is [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.

What is the SMILES notation for [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?

The canonical SMILES for [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is O=C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)OCC1C[C@@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1.

What is the InChIKey of [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?

The InChIKey is ZEZSJEZUDYEVHJ-PQRLSZSZSA-N. The full InChI is InChI=1S/C43H59F3N2O15/c44-43(45,46)38-4-2-1-3-35(38)39-28-33-6-5-32(27-36(33)42(52)48-39)37-29-34(47-41(37)51)30-63-40(50)31-62-26-25-61-24-23-60-22-21-59-20-19-58-18-17-57-16-15-56-14-13-55-12-11-54-10-9-53-8-7-49/h1-6,27-28,34,37,49H,7-26,29-31H2,(H,47,51)(H,48,52)/t34?,37-/m0/s1.

What are the key properties of [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?

[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 900.94 g/mol, XLogP of 2.89, 35 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 141261897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).