sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide

C97H120FN8NaO18 — CID 161313089

About sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide

sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide (PubChem CID 161313089) has the molecular formula C97H120FN8NaO18 and a molecular weight of 1728.05 g/mol. Its IUPAC name is sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide.

Molecular Properties

• Compound Name: sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide
• PubChem CID: 161313089
• Molecular Formula: C97H120FN8NaO18
• Molecular Weight: 1728.05 g/mol
• Exact Mass: 1726.86
• IUPAC Name: sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide
• SMILES: CCOO.COC(=O)c1ccc(F)cc1.COC(=O)c1ccc(Oc2ccc3c(c2)CCN([C@@H]2CCN(C4CCCC4)C2)C3=O)cc1.O=C(O)c1ccc(Oc2ccc3c(c2)CCN([C@@H]2CCN(C4CCCC4)C2)C3=O)cc1.O=C1CCCC1.O=C1c2ccc(O)cc2CCN1[C@@H]1CCN(C2CCCC2)C1.O=C1c2ccc(O)cc2CCN1[C@@H]1CCNC1.[Na+].[OH-]
• InChI: InChI=1S/C26H30N2O4.C25H28N2O4.C18H24N2O2.C13H16N2O2.C8H7FO2.C5H8O.C2H6O2.Na.H2O/c1-31-26(30)18-6-8-22(9-7-18)32-23-10-11-24-19(16-23)12-15-28(25(24)29)21-13-14-27(17-21)20-4-2-3-5-20;28-24-23-10-9-22(31-21-7-5-17(6-8-21)25(29)30)15-18(23)11-14-27(24)20-12-13-26(16-20)19-3-1-2-4-19;21-16-5-6-17-13(11-16)7-10-20(18(17)22)15-8-9-19(12-15)14-3-1-2-4-14;16-11-1-2-12-9(7-11)4-6-15(13(12)17)10-3-5-14-8-10;1-11-8(10)6-2-4-7(9)5-3-6;6-5-3-1-2-4-5;1-2-4-3;;/h6-11,16,20-21H,2-5,12-15,17H2,1H3;5-10,15,19-20H,1-4,11-14,16H2,(H,29,30);5-6,11,14-15,21H,1-4,7-10,12H2;1-2,7,10,14,16H,3-6,8H2;2-5H,1H3;1-4H2;3H,2H2,1H3;;1H2/q;;;;;;;+1;/p-1/t21-;20-;15-;10-;;;;;/m1111...../s1
• InChIKey: VJDLZMIJTWREKH-FTMSIOHWSA-M
• XLogP: 11.70
• TPSA: 328.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1728.05
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide?

The IUPAC name of sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide (CID 161313089) is sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide.

What is the SMILES notation for sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide?

The canonical SMILES for sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide is CCOO.COC(=O)c1ccc(F)cc1.COC(=O)c1ccc(Oc2ccc3c(c2)CCN([C@@H]2CCN(C4CCCC4)C2)C3=O)cc1.O=C(O)c1ccc(Oc2ccc3c(c2)CCN([C@@H]2CCN(C4CCCC4)C2)C3=O)cc1.O=C1CCCC1.O=C1c2ccc(O)cc2CCN1[C@@H]1CCN(C2CCCC2)C1.O=C1c2ccc(O)cc2CCN1[C@@H]1CCNC1.[Na+].[OH-].

What is the InChIKey of sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide?

The InChIKey is VJDLZMIJTWREKH-FTMSIOHWSA-M. The full InChI is InChI=1S/C26H30N2O4.C25H28N2O4.C18H24N2O2.C13H16N2O2.C8H7FO2.C5H8O.C2H6O2.Na.H2O/c1-31-26(30)18-6-8-22(9-7-18)32-23-10-11-24-19(16-23)12-15-28(25(24)29)21-13-14-27(17-21)20-4-2-3-5-20;28-24-23-10-9-22(31-21-7-5-17(6-8-21)25(29)30)15-18(23)11-14-27(24)20-12-13-26(16-20)19-3-1-2-4-19;21-16-5-6-17-13(11-16)7-10-20(18(17)22)15-8-9-19(12-15)14-3-1-2-4-14;16-11-1-2-12-9(7-11)4-6-15(13(12)17)10-3-5-14-8-10;1-11-8(10)6-2-4-7(9)5-3-6;6-5-3-1-2-4-5;1-2-4-3;;/h6-11,16,20-21H,2-5,12-15,17H2,1H3;5-10,15,19-20H,1-4,11-14,16H2,(H,29,30);5-6,11,14-15,21H,1-4,7-10,12H2;1-2,7,10,14,16H,3-6,8H2;2-5H,1H3;1-4H2;3H,2H2,1H3;;1H2/q;;;;;;;+1;/p-1/t21-;20-;15-;10-;;;;;/m1111...../s1.

What are the key properties of sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide?

sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide has a molecular weight of 1728.05 g/mol, XLogP of 11.70, 15 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide is sourced from PubChem (CID 161313089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).