(3S)-3-[2-[6-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzonitrile

C113H102N20O25 — CID 159147791

About (3S)-3-[2-[6-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzonitrile

(3S)-3-[2-[6-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzonitrile (PubChem CID 159147791) has the molecular formula C113H102N20O25 and a molecular weight of 2140.17 g/mol. Its IUPAC name is (3S)-3-[2-[6-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: (3S)-3-[2-[6-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzonitrile
• PubChem CID: 159147791
• Molecular Formula: C113H102N20O25
• Molecular Weight: 2140.17 g/mol
• Exact Mass: 2138.73
• IUPAC Name: (3S)-3-[2-[6-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzonitrile
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cccc(C#N)c4)ccc3OC)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C(=O)CC[C@H]4CO)ccc3OC)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C[C@@H](O)CC4=O)ccc3OC)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncc(C(=NO)N4CCN(c5cnccn5)CC4)cc3OC)CC(=O)NC1=O)C2
• InChI: InChI=1S/C31H30N8O6.C29H22N4O5.C27H26N4O7.C26H24N4O7/c1-44-22-4-3-20-18-39(29(41)23(20)14-22)19-31(15-27(40)35-30(31)42)6-5-24-25(45-2)13-21(16-34-24)28(36-43)38-11-9-37(10-12-38)26-17-32-7-8-33-26;1-37-21-7-6-20-16-33(27(35)22(20)13-21)17-29(14-26(34)32-28(29)36)11-10-24-25(38-2)9-8-23(31-24)19-5-3-4-18(12-19)15-30;1-37-18-5-3-16-13-30(25(35)19(16)11-18)15-27(12-23(33)29-26(27)36)10-9-20-21(38-2)6-7-22(28-20)31-17(14-32)4-8-24(31)34;1-36-17-4-3-15-12-29(24(34)18(15)10-17)14-26(11-22(32)28-25(26)35)8-7-19-20(37-2)5-6-21(27-19)30-13-16(31)9-23(30)33/h3-4,7-8,13-14,16-17,43H,9-12,15,18-19H2,1-2H3,(H,35,40,42);3-9,12-13H,14,16-17H2,1-2H3,(H,32,34,36);3,5-7,11,17,32H,4,8,12-15H2,1-2H3,(H,29,33,36);3-6,10,16,31H,9,11-14H2,1-2H3,(H,28,32,35)/t31-;29-;17-,27+;16-,26+/m1100/s1
• InChIKey: KIXDFCCYFYCLQW-LHQRAXSNSA-N
• XLogP: 4.43
• TPSA: 561.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2140.17
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[6-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzonitrile?

The IUPAC name of (3S)-3-[2-[6-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzonitrile (CID 159147791) is (3S)-3-[2-[6-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzonitrile.

What is the SMILES notation for (3S)-3-[2-[6-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzonitrile?

The canonical SMILES for (3S)-3-[2-[6-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzonitrile is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cccc(C#N)c4)ccc3OC)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C(=O)CC[C@H]4CO)ccc3OC)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4C[C@@H](O)CC4=O)ccc3OC)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncc(C(=NO)N4CCN(c5cnccn5)CC4)cc3OC)CC(=O)NC1=O)C2.

What is the InChIKey of (3S)-3-[2-[6-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzonitrile?

The InChIKey is KIXDFCCYFYCLQW-LHQRAXSNSA-N. The full InChI is InChI=1S/C31H30N8O6.C29H22N4O5.C27H26N4O7.C26H24N4O7/c1-44-22-4-3-20-18-39(29(41)23(20)14-22)19-31(15-27(40)35-30(31)42)6-5-24-25(45-2)13-21(16-34-24)28(36-43)38-11-9-37(10-12-38)26-17-32-7-8-33-26;1-37-21-7-6-20-16-33(27(35)22(20)13-21)17-29(14-26(34)32-28(29)36)11-10-24-25(38-2)9-8-23(31-24)19-5-3-4-18(12-19)15-30;1-37-18-5-3-16-13-30(25(35)19(16)11-18)15-27(12-23(33)29-26(27)36)10-9-20-21(38-2)6-7-22(28-20)31-17(14-32)4-8-24(31)34;1-36-17-4-3-15-12-29(24(34)18(15)10-17)14-26(11-22(32)28-25(26)35)8-7-19-20(37-2)5-6-21(27-19)30-13-16(31)9-23(30)33/h3-4,7-8,13-14,16-17,43H,9-12,15,18-19H2,1-2H3,(H,35,40,42);3-9,12-13H,14,16-17H2,1-2H3,(H,32,34,36);3,5-7,11,17,32H,4,8,12-15H2,1-2H3,(H,29,33,36);3-6,10,16,31H,9,11-14H2,1-2H3,(H,28,32,35)/t31-;29-;17-,27+;16-,26+/m1100/s1.

What are the key properties of (3S)-3-[2-[6-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzonitrile?

(3S)-3-[2-[6-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzonitrile has a molecular weight of 2140.17 g/mol, XLogP of 4.43, 22 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[6-[(2S)-2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;3-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 159147791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).