1-ethyl-4-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]piperidine-4-carboxylic acid;5-ethyl-5-[4-[2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]pyrrolidine-2,4-dione;(3S)-3-[2-[6-(2-hydroxyphenyl)-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-5-methylimidazolidine-2,4-dione

C109H97N15O23 — CID 159941327

About 1-ethyl-4-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]piperidine-4-carboxylic acid;5-ethyl-5-[4-[2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]pyrrolidine-2,4-dione;(3S)-3-[2-[6-(2-hydroxyphenyl)-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-5-methylimidazolidine-2,4-dione

1-ethyl-4-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]piperidine-4-carboxylic acid;5-ethyl-5-[4-[2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]pyrrolidine-2,4-dione;(3S)-3-[2-[6-(2-hydroxyphenyl)-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-5-methylimidazolidine-2,4-dione (PubChem CID 159941327) has the molecular formula C109H97N15O23 and a molecular weight of 1985.06 g/mol. Its IUPAC name is 1-ethyl-4-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]piperidine-4-carboxylic acid;5-ethyl-5-[4-[2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]pyrrolidine-2,4-dione;(3S)-3-[2-[6-(2-hydroxyphenyl)-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-4-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]piperidine-4-carboxylic acid;5-ethyl-5-[4-[2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]pyrrolidine-2,4-dione;(3S)-3-[2-[6-(2-hydroxyphenyl)-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 159941327
• Molecular Formula: C109H97N15O23
• Molecular Weight: 1985.06 g/mol
• Exact Mass: 1983.69
• IUPAC Name: 1-ethyl-4-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]piperidine-4-carboxylic acid;5-ethyl-5-[4-[2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]pyrrolidine-2,4-dione;(3S)-3-[2-[6-(2-hydroxyphenyl)-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-5-methylimidazolidine-2,4-dione
• SMILES: CCC1(c2ccc(C#CC3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cc2)NC(=O)CC1=O.CCN1CCC(C(=O)O)(c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cc2)CC1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccccc4O)nc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C)NC(=O)NC4=O)nc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C30H31N3O6.C28H25N3O6.C27H21N3O5.C24H20N6O6/c1-3-32-14-12-30(13-15-32,28(37)38)22-7-4-20(5-8-22)10-11-29(17-25(34)31-27(29)36)19-33-18-21-6-9-23(39-2)16-24(21)26(33)35;1-3-28(22(32)13-23(33)30-28)19-7-4-17(5-8-19)10-11-27(14-24(34)29-26(27)36)16-31-15-18-6-9-20(37-2)12-21(18)25(31)35;1-35-19-8-7-18-15-30(25(33)21(18)12-19)16-27(13-24(32)29-26(27)34)11-10-17-6-9-22(28-14-17)20-4-2-3-5-23(20)31;1-23(19(32)26-21(34)28-23)17-6-3-13(10-25-17)7-8-24(20(33)27-22(35)29-24)12-30-11-14-4-5-15(36-2)9-16(14)18(30)31/h4-9,16H,3,12-15,17-19H2,1-2H3,(H,37,38)(H,31,34,36);4-9,12H,3,13-16H2,1-2H3,(H,30,33)(H,29,34,36);2-9,12,14,31H,13,15-16H2,1H3,(H,29,32,34);3-6,9-10H,11-12H2,1-2H3,(H2,26,28,32,34)(H2,27,29,33,35)/t29-;;27-;23?,24-/m1.11/s1
• InChIKey: OAXMYRJRODUPJB-ZGLLOAGQSA-N
• XLogP: 5.84
• TPSA: 505.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1985.06
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]piperidine-4-carboxylic acid;5-ethyl-5-[4-[2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]pyrrolidine-2,4-dione;(3S)-3-[2-[6-(2-hydroxyphenyl)-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of 1-ethyl-4-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]piperidine-4-carboxylic acid;5-ethyl-5-[4-[2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]pyrrolidine-2,4-dione;(3S)-3-[2-[6-(2-hydroxyphenyl)-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-5-methylimidazolidine-2,4-dione (CID 159941327) is 1-ethyl-4-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]piperidine-4-carboxylic acid;5-ethyl-5-[4-[2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]pyrrolidine-2,4-dione;(3S)-3-[2-[6-(2-hydroxyphenyl)-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for 1-ethyl-4-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]piperidine-4-carboxylic acid;5-ethyl-5-[4-[2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]pyrrolidine-2,4-dione;(3S)-3-[2-[6-(2-hydroxyphenyl)-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for 1-ethyl-4-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]piperidine-4-carboxylic acid;5-ethyl-5-[4-[2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]pyrrolidine-2,4-dione;(3S)-3-[2-[6-(2-hydroxyphenyl)-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-5-methylimidazolidine-2,4-dione is CCC1(c2ccc(C#CC3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cc2)NC(=O)CC1=O.CCN1CCC(C(=O)O)(c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cc2)CC1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccccc4O)nc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(C)NC(=O)NC4=O)nc3)NC(=O)NC1=O)C2.

What is the InChIKey of 1-ethyl-4-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]piperidine-4-carboxylic acid;5-ethyl-5-[4-[2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]pyrrolidine-2,4-dione;(3S)-3-[2-[6-(2-hydroxyphenyl)-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is OAXMYRJRODUPJB-ZGLLOAGQSA-N. The full InChI is InChI=1S/C30H31N3O6.C28H25N3O6.C27H21N3O5.C24H20N6O6/c1-3-32-14-12-30(13-15-32,28(37)38)22-7-4-20(5-8-22)10-11-29(17-25(34)31-27(29)36)19-33-18-21-6-9-23(39-2)16-24(21)26(33)35;1-3-28(22(32)13-23(33)30-28)19-7-4-17(5-8-19)10-11-27(14-24(34)29-26(27)36)16-31-15-18-6-9-20(37-2)12-21(18)25(31)35;1-35-19-8-7-18-15-30(25(33)21(18)12-19)16-27(13-24(32)29-26(27)34)11-10-17-6-9-22(28-14-17)20-4-2-3-5-23(20)31;1-23(19(32)26-21(34)28-23)17-6-3-13(10-25-17)7-8-24(20(33)27-22(35)29-24)12-30-11-14-4-5-15(36-2)9-16(14)18(30)31/h4-9,16H,3,12-15,17-19H2,1-2H3,(H,37,38)(H,31,34,36);4-9,12H,3,13-16H2,1-2H3,(H,30,33)(H,29,34,36);2-9,12,14,31H,13,15-16H2,1H3,(H,29,32,34);3-6,9-10H,11-12H2,1-2H3,(H2,26,28,32,34)(H2,27,29,33,35)/t29-;;27-;23?,24-/m1.11/s1.

What are the key properties of 1-ethyl-4-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]piperidine-4-carboxylic acid;5-ethyl-5-[4-[2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]pyrrolidine-2,4-dione;(3S)-3-[2-[6-(2-hydroxyphenyl)-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-5-methylimidazolidine-2,4-dione?

1-ethyl-4-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]piperidine-4-carboxylic acid;5-ethyl-5-[4-[2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]pyrrolidine-2,4-dione;(3S)-3-[2-[6-(2-hydroxyphenyl)-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 1985.06 g/mol, XLogP of 5.84, 19 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]piperidine-4-carboxylic acid;5-ethyl-5-[4-[2-[3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]pyrrolidine-2,4-dione;(3S)-3-[2-[6-(2-hydroxyphenyl)-3-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-2-pyridinyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 159941327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).