ethyl 2-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]acetate;N-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]propane-2-sulfonamide;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(2-oxopropyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione

C95H84N14O23S — CID 159979797

About ethyl 2-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]acetate;N-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]propane-2-sulfonamide;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(2-oxopropyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione

ethyl 2-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]acetate;N-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]propane-2-sulfonamide;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(2-oxopropyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 159979797) has the molecular formula C95H84N14O23S and a molecular weight of 1821.86 g/mol. Its IUPAC name is ethyl 2-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]acetate;N-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]propane-2-sulfonamide;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(2-oxopropyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: ethyl 2-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]acetate;N-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]propane-2-sulfonamide;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(2-oxopropyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
• PubChem CID: 159979797
• Molecular Formula: C95H84N14O23S
• Molecular Weight: 1821.86 g/mol
• Exact Mass: 1820.56
• IUPAC Name: ethyl 2-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]acetate;N-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]propane-2-sulfonamide;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(2-oxopropyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
• SMILES: CCOC(=O)Cc1cncc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)CC(=O)NC2=O)c1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc4[nH]c(=O)oc4c3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(CC(C)=O)c3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(NS(=O)(=O)C(C)C)c3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C25H23N3O6.C24H24N4O6S.C24H21N3O5.C22H16N4O6/c1-3-34-22(30)9-17-8-16(12-26-13-17)6-7-25(11-21(29)27-24(25)32)15-28-14-18-4-5-19(33-2)10-20(18)23(28)31;1-15(2)35(32,33)27-18-8-16(11-25-12-18)6-7-24(10-21(29)26-23(24)31)14-28-13-17-4-5-19(34-3)9-20(17)22(28)30;1-15(28)7-17-8-16(11-25-12-17)5-6-24(10-21(29)26-23(24)31)14-27-13-18-3-4-19(32-2)9-20(18)22(27)30;1-31-14-3-2-13-10-26(19(28)15(13)7-14)11-22(8-17(27)24-20(22)29)5-4-12-6-16-18(23-9-12)25-21(30)32-16/h4-5,8,10,12-13H,3,9,11,14-15H2,1-2H3,(H,27,29,32);4-5,8-9,11-12,15,27H,10,13-14H2,1-3H3,(H,26,29,31);3-4,8-9,11-12H,7,10,13-14H2,1-2H3,(H,26,29,31);2-3,6-7,9H,8,10-11H2,1H3,(H,23,25,30)(H,24,27,29)/t25-;2*24-;22-/m1111/s1
• InChIKey: OFPMBFURSBOIBS-DPHLETFYSA-N
• XLogP: 4.34
• TPSA: 489.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1821.86
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]acetate;N-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]propane-2-sulfonamide;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(2-oxopropyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The IUPAC name of ethyl 2-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]acetate;N-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]propane-2-sulfonamide;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(2-oxopropyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (CID 159979797) is ethyl 2-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]acetate;N-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]propane-2-sulfonamide;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(2-oxopropyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

What is the SMILES notation for ethyl 2-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]acetate;N-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]propane-2-sulfonamide;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(2-oxopropyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The canonical SMILES for ethyl 2-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]acetate;N-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]propane-2-sulfonamide;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(2-oxopropyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is CCOC(=O)Cc1cncc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)CC(=O)NC2=O)c1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cnc4[nH]c(=O)oc4c3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(CC(C)=O)c3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(NS(=O)(=O)C(C)C)c3)CC(=O)NC1=O)C2.

What is the InChIKey of ethyl 2-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]acetate;N-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]propane-2-sulfonamide;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(2-oxopropyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The InChIKey is OFPMBFURSBOIBS-DPHLETFYSA-N. The full InChI is InChI=1S/C25H23N3O6.C24H24N4O6S.C24H21N3O5.C22H16N4O6/c1-3-34-22(30)9-17-8-16(12-26-13-17)6-7-25(11-21(29)27-24(25)32)15-28-14-18-4-5-19(33-2)10-20(18)23(28)31;1-15(2)35(32,33)27-18-8-16(11-25-12-18)6-7-24(10-21(29)26-23(24)31)14-28-13-17-4-5-19(34-3)9-20(17)22(28)30;1-15(28)7-17-8-16(11-25-12-17)5-6-24(10-21(29)26-23(24)31)14-27-13-18-3-4-19(32-2)9-20(18)22(27)30;1-31-14-3-2-13-10-26(19(28)15(13)7-14)11-22(8-17(27)24-20(22)29)5-4-12-6-16-18(23-9-12)25-21(30)32-16/h4-5,8,10,12-13H,3,9,11,14-15H2,1-2H3,(H,27,29,32);4-5,8-9,11-12,15,27H,10,13-14H2,1-3H3,(H,26,29,31);3-4,8-9,11-12H,7,10,13-14H2,1-2H3,(H,26,29,31);2-3,6-7,9H,8,10-11H2,1H3,(H,23,25,30)(H,24,27,29)/t25-;2*24-;22-/m1111/s1.

What are the key properties of ethyl 2-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]acetate;N-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]propane-2-sulfonamide;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(2-oxopropyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

ethyl 2-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]acetate;N-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]propane-2-sulfonamide;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(2-oxopropyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 1821.86 g/mol, XLogP of 4.34, 20 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]acetate;N-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]propane-2-sulfonamide;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)ethynyl]pyrrolidine-2,5-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[5-(2-oxopropyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 159979797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).