sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate

C26H22F3N2NaO6 — CID 141261676

About sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate

sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate (PubChem CID 141261676) has the molecular formula C26H22F3N2NaO6 and a molecular weight of 538.45 g/mol. Its IUPAC name is sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate.

Molecular Properties

• Compound Name: sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate
• PubChem CID: 141261676
• Molecular Formula: C26H22F3N2NaO6
• Molecular Weight: 538.45 g/mol
• Exact Mass: 538.13
• IUPAC Name: sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate
• SMILES: O=C([O-])CCCC(=O)OCC1C[C@@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1.[Na+]
• InChI: InChI=1S/C26H23F3N2O6.Na/c27-26(28,29)20-5-2-1-4-17(20)21-11-15-9-8-14(10-18(15)25(36)31-21)19-12-16(30-24(19)35)13-37-23(34)7-3-6-22(32)33;/h1-2,4-5,8-11,16,19H,3,6-7,12-13H2,(H,30,35)(H,31,36)(H,32,33);/q;+1/p-1/t16?,19-;/m0./s1
• InChIKey: MOJROMRVVKWAGI-BKEIEZAHSA-M
• XLogP: -0.35
• TPSA: 128.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.45
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate?

The IUPAC name of sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate (CID 141261676) is sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate.

What is the SMILES notation for sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate?

The canonical SMILES for sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate is O=C([O-])CCCC(=O)OCC1C[C@@H](c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)N1.[Na+].

What is the InChIKey of sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate?

The InChIKey is MOJROMRVVKWAGI-BKEIEZAHSA-M. The full InChI is InChI=1S/C26H23F3N2O6.Na/c27-26(28,29)20-5-2-1-4-17(20)21-11-15-9-8-14(10-18(15)25(36)31-21)19-12-16(30-24(19)35)13-37-23(34)7-3-6-22(32)33;/h1-2,4-5,8-11,16,19H,3,6-7,12-13H2,(H,30,35)(H,31,36)(H,32,33);/q;+1/p-1/t16?,19-;/m0./s1.

What are the key properties of sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate?

sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate has a molecular weight of 538.45 g/mol, XLogP of -0.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 5-oxo-5-[[(4S)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methoxy]pentanoate is sourced from PubChem (CID 141261676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).