4-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetic acid;2-(2,6-diethylphenyl)-4-hydroxyisoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-4-hydroxyisoindole-1,3-dione;(2S)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)

C115H123F9N14O25 — CID 160646835

About 4-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetic acid;2-(2,6-diethylphenyl)-4-hydroxyisoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-4-hydroxyisoindole-1,3-dione;(2S)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)

4-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetic acid;2-(2,6-diethylphenyl)-4-hydroxyisoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-4-hydroxyisoindole-1,3-dione;(2S)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) (PubChem CID 160646835) has the molecular formula C115H123F9N14O25 and a molecular weight of 2272.30 g/mol. Its IUPAC name is 4-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetic acid;2-(2,6-diethylphenyl)-4-hydroxyisoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-4-hydroxyisoindole-1,3-dione;(2S)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetic acid;2-(2,6-diethylphenyl)-4-hydroxyisoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-4-hydroxyisoindole-1,3-dione;(2S)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 160646835
• Molecular Formula: C115H123F9N14O25
• Molecular Weight: 2272.30 g/mol
• Exact Mass: 2270.86
• IUPAC Name: 4-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetic acid;2-(2,6-diethylphenyl)-4-hydroxyisoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-4-hydroxyisoindole-1,3-dione;(2S)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(O)c2C1=O.CCOCCOCCOc1ccc2c(c1)CN[C@H](C(=O)N1CCC[C@H]1C#N)C2.CCc1cccc(CC)c1N1C(=O)c2cccc(O)c2C1=O.Cc1cccc(C)c1N1C(=O)c2cccc(N)c2C1=O.N#C[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccc(OCC(=O)O)cc2CN1.N#C[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccc(OCC(N)=O)cc2CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H29N3O4.C20H21NO3.C18H17NO3.C17H20N4O3.C17H19N3O4.C16H14N2O2.3C2HF3O2/c1-2-26-8-9-27-10-11-28-19-6-5-16-13-20(23-15-17(16)12-19)21(25)24-7-3-4-18(24)14-22;1-11(2)13-7-5-8-14(12(3)4)18(13)21-19(23)15-9-6-10-16(22)17(15)20(21)24;1-3-11-7-5-8-12(4-2)16(11)19-17(21)13-9-6-10-14(20)15(13)18(19)22;18-8-13-2-1-5-21(13)17(23)15-7-11-3-4-14(24-10-16(19)22)6-12(11)9-20-15;18-8-13-2-1-5-20(13)17(23)15-7-11-3-4-14(24-10-16(21)22)6-12(11)9-19-15;1-9-5-3-6-10(2)14(9)18-15(19)11-7-4-8-12(17)13(11)16(18)20;3*3-2(4,5)1(6)7/h5-6,12,18,20,23H,2-4,7-11,13,15H2,1H3;5-12,22H,1-4H3;5-10,20H,3-4H2,1-2H3;3-4,6,13,15,20H,1-2,5,7,9-10H2,(H2,19,22);3-4,6,13,15,19H,1-2,5,7,9-10H2,(H,21,22);3-8H,17H2,1-2H3;3*(H,6,7)/t18-,20-;;;2*13-,15-;;;;/m0..00..../s1
• InChIKey: PLEGVXDORVICPQ-CPIJXZPZSA-N
• XLogP: 14.75
• TPSA: 585.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2272.30
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetic acid;2-(2,6-diethylphenyl)-4-hydroxyisoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-4-hydroxyisoindole-1,3-dione;(2S)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetic acid;2-(2,6-diethylphenyl)-4-hydroxyisoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-4-hydroxyisoindole-1,3-dione;(2S)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) (CID 160646835) is 4-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetic acid;2-(2,6-diethylphenyl)-4-hydroxyisoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-4-hydroxyisoindole-1,3-dione;(2S)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetic acid;2-(2,6-diethylphenyl)-4-hydroxyisoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-4-hydroxyisoindole-1,3-dione;(2S)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetic acid;2-(2,6-diethylphenyl)-4-hydroxyisoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-4-hydroxyisoindole-1,3-dione;(2S)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(O)c2C1=O.CCOCCOCCOc1ccc2c(c1)CN[C@H](C(=O)N1CCC[C@H]1C#N)C2.CCc1cccc(CC)c1N1C(=O)c2cccc(O)c2C1=O.Cc1cccc(C)c1N1C(=O)c2cccc(N)c2C1=O.N#C[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccc(OCC(=O)O)cc2CN1.N#C[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccc(OCC(N)=O)cc2CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetic acid;2-(2,6-diethylphenyl)-4-hydroxyisoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-4-hydroxyisoindole-1,3-dione;(2S)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is PLEGVXDORVICPQ-CPIJXZPZSA-N. The full InChI is InChI=1S/C21H29N3O4.C20H21NO3.C18H17NO3.C17H20N4O3.C17H19N3O4.C16H14N2O2.3C2HF3O2/c1-2-26-8-9-27-10-11-28-19-6-5-16-13-20(23-15-17(16)12-19)21(25)24-7-3-4-18(24)14-22;1-11(2)13-7-5-8-14(12(3)4)18(13)21-19(23)15-9-6-10-16(22)17(15)20(21)24;1-3-11-7-5-8-12(4-2)16(11)19-17(21)13-9-6-10-14(20)15(13)18(19)22;18-8-13-2-1-5-21(13)17(23)15-7-11-3-4-14(24-10-16(19)22)6-12(11)9-20-15;18-8-13-2-1-5-20(13)17(23)15-7-11-3-4-14(24-10-16(21)22)6-12(11)9-19-15;1-9-5-3-6-10(2)14(9)18-15(19)11-7-4-8-12(17)13(11)16(18)20;3*3-2(4,5)1(6)7/h5-6,12,18,20,23H,2-4,7-11,13,15H2,1H3;5-12,22H,1-4H3;5-10,20H,3-4H2,1-2H3;3-4,6,13,15,20H,1-2,5,7,9-10H2,(H2,19,22);3-4,6,13,15,19H,1-2,5,7,9-10H2,(H,21,22);3-8H,17H2,1-2H3;3*(H,6,7)/t18-,20-;;;2*13-,15-;;;;/m0..00..../s1.

What are the key properties of 4-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetic acid;2-(2,6-diethylphenyl)-4-hydroxyisoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-4-hydroxyisoindole-1,3-dione;(2S)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid)?

4-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetic acid;2-(2,6-diethylphenyl)-4-hydroxyisoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-4-hydroxyisoindole-1,3-dione;(2S)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 2272.30 g/mol, XLogP of 14.75, 24 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-(2,6-dimethylphenyl)isoindole-1,3-dione;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetamide;2-[[(3S)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]acetic acid;2-(2,6-diethylphenyl)-4-hydroxyisoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-4-hydroxyisoindole-1,3-dione;(2S)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160646835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).