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

C37H47F3N2O13 — CID 141261939

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

1,3-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propan-2-yl [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl carbonate (PubChem CID 141261939) has the molecular formula C37H47F3N2O13 and a molecular weight of 784.78 g/mol. Its IUPAC name is 1,3-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propan-2-yl [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl carbonate.

Molecular Properties

• Compound Name: 1,3-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propan-2-yl [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl carbonate
• PubChem CID: 141261939
• Molecular Formula: C37H47F3N2O13
• Molecular Weight: 784.78 g/mol
• Exact Mass: 784.30
• IUPAC Name: 1,3-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propan-2-yl [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl carbonate
• SMILES: O=C(OCC1C[C@@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1)OC(COCCOCCOCCO)COCCOCCOCCO
• InChI: InChI=1S/C37H47F3N2O13/c38-37(39,40)32-4-2-1-3-29(32)33-20-26-6-5-25(19-30(26)35(46)42-33)31-21-27(41-34(31)45)22-54-36(47)55-28(23-52-17-15-50-13-11-48-9-7-43)24-53-18-16-51-14-12-49-10-8-44/h1-6,19-20,27-28,31,43-44H,7-18,21-24H2,(H,41,45)(H,42,46)/t27?,31-/m0/s1
• InChIKey: HBWUSCACQTYZSF-BDTAHNRFSA-N
• XLogP: 2.79
• TPSA: 193.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.78
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,3-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propan-2-yl [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl carbonate (CID 141261939) is 1,3-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propan-2-yl [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl carbonate.

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

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

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

The InChIKey is HBWUSCACQTYZSF-BDTAHNRFSA-N. The full InChI is InChI=1S/C37H47F3N2O13/c38-37(39,40)32-4-2-1-3-29(32)33-20-26-6-5-25(19-30(26)35(46)42-33)31-21-27(41-34(31)45)22-54-36(47)55-28(23-52-17-15-50-13-11-48-9-7-43)24-53-18-16-51-14-12-49-10-8-44/h1-6,19-20,27-28,31,43-44H,7-18,21-24H2,(H,41,45)(H,42,46)/t27?,31-/m0/s1.

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

1,3-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propan-2-yl [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl carbonate has a molecular weight of 784.78 g/mol, XLogP of 2.79, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propan-2-yl [(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl carbonate is sourced from PubChem (CID 141261939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).