N-cyclopropyl-4-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzenesulfonamide;(3S)-3-[2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyridine-3-carbonitrile;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-methoxy-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]ethynyl]pyrrolidine-2,5-dione

C118H105N21O22S — CID 158798813

About N-cyclopropyl-4-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzenesulfonamide;(3S)-3-[2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyridine-3-carbonitrile;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-methoxy-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]ethynyl]pyrrolidine-2,5-dione

N-cyclopropyl-4-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzenesulfonamide;(3S)-3-[2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyridine-3-carbonitrile;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-methoxy-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 158798813) has the molecular formula C118H105N21O22S and a molecular weight of 2201.33 g/mol. Its IUPAC name is N-cyclopropyl-4-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzenesulfonamide;(3S)-3-[2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyridine-3-carbonitrile;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-methoxy-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzenesulfonamide;(3S)-3-[2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyridine-3-carbonitrile;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-methoxy-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]ethynyl]pyrrolidine-2,5-dione
• PubChem CID: 158798813
• Molecular Formula: C118H105N21O22S
• Molecular Weight: 2201.33 g/mol
• Exact Mass: 2199.75
• IUPAC Name: N-cyclopropyl-4-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzenesulfonamide;(3S)-3-[2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyridine-3-carbonitrile;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-methoxy-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]ethynyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4ccc(N5CCNCC5)nc4)ccc3OC)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)ccc3OC)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cnc(N(C)C)nc4)ccc3OC)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cncc(C#N)c4)ccc3OC)CC(=O)NC1=O)C2
• InChI: InChI=1S/C31H30N6O5.C31H28N4O7S.C28H26N6O5.C28H21N5O5/c1-41-22-5-3-21-18-37(29(39)23(21)15-22)19-31(16-28(38)35-30(31)40)10-9-25-26(42-2)7-6-24(34-25)20-4-8-27(33-17-20)36-13-11-32-12-14-36;1-41-22-8-3-20-17-35(29(37)24(20)15-22)18-31(16-28(36)33-30(31)38)14-13-26-27(42-2)12-11-25(32-26)19-4-9-23(10-5-19)43(39,40)34-21-6-7-21;1-33(2)27-29-13-18(14-30-27)21-7-8-23(39-4)22(31-21)9-10-28(12-24(35)32-26(28)37)16-34-15-17-5-6-19(38-3)11-20(17)25(34)36;1-37-20-4-3-18-15-33(26(35)21(18)10-20)16-28(11-25(34)32-27(28)36)8-7-23-24(38-2)6-5-22(31-23)19-9-17(12-29)13-30-14-19/h3-8,15,17,32H,11-14,16,18-19H2,1-2H3,(H,35,38,40);3-5,8-12,15,21,34H,6-7,16-18H2,1-2H3,(H,33,36,38);5-8,11,13-14H,12,15-16H2,1-4H3,(H,32,35,37);3-6,9-10,13-14H,11,15-16H2,1-2H3,(H,32,34,36)/t2*31-;2*28-/m1111/s1
• InChIKey: ITFDRXOKBATDGM-HQBPBBJYSA-N
• XLogP: 7.59
• TPSA: 531.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.33
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

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 N-cyclopropyl-4-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzenesulfonamide;(3S)-3-[2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyridine-3-carbonitrile;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-methoxy-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The IUPAC name of N-cyclopropyl-4-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzenesulfonamide;(3S)-3-[2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyridine-3-carbonitrile;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-methoxy-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]ethynyl]pyrrolidine-2,5-dione (CID 158798813) is N-cyclopropyl-4-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzenesulfonamide;(3S)-3-[2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyridine-3-carbonitrile;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-methoxy-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

What is the SMILES notation for N-cyclopropyl-4-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzenesulfonamide;(3S)-3-[2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyridine-3-carbonitrile;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-methoxy-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The canonical SMILES for N-cyclopropyl-4-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzenesulfonamide;(3S)-3-[2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyridine-3-carbonitrile;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-methoxy-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4ccc(N5CCNCC5)nc4)ccc3OC)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)ccc3OC)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cnc(N(C)C)nc4)ccc3OC)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cncc(C#N)c4)ccc3OC)CC(=O)NC1=O)C2.

What is the InChIKey of N-cyclopropyl-4-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzenesulfonamide;(3S)-3-[2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyridine-3-carbonitrile;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-methoxy-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The InChIKey is ITFDRXOKBATDGM-HQBPBBJYSA-N. The full InChI is InChI=1S/C31H30N6O5.C31H28N4O7S.C28H26N6O5.C28H21N5O5/c1-41-22-5-3-21-18-37(29(39)23(21)15-22)19-31(16-28(38)35-30(31)40)10-9-25-26(42-2)7-6-24(34-25)20-4-8-27(33-17-20)36-13-11-32-12-14-36;1-41-22-8-3-20-17-35(29(37)24(20)15-22)18-31(16-28(36)33-30(31)38)14-13-26-27(42-2)12-11-25(32-26)19-4-9-23(10-5-19)43(39,40)34-21-6-7-21;1-33(2)27-29-13-18(14-30-27)21-7-8-23(39-4)22(31-21)9-10-28(12-24(35)32-26(28)37)16-34-15-17-5-6-19(38-3)11-20(17)25(34)36;1-37-20-4-3-18-15-33(26(35)21(18)10-20)16-28(11-25(34)32-27(28)36)8-7-23-24(38-2)6-5-22(31-23)19-9-17(12-29)13-30-14-19/h3-8,15,17,32H,11-14,16,18-19H2,1-2H3,(H,35,38,40);3-5,8-12,15,21,34H,6-7,16-18H2,1-2H3,(H,33,36,38);5-8,11,13-14H,12,15-16H2,1-4H3,(H,32,35,37);3-6,9-10,13-14H,11,15-16H2,1-2H3,(H,32,34,36)/t2*31-;2*28-/m1111/s1.

What are the key properties of N-cyclopropyl-4-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzenesulfonamide;(3S)-3-[2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyridine-3-carbonitrile;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-methoxy-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

N-cyclopropyl-4-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzenesulfonamide;(3S)-3-[2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyridine-3-carbonitrile;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-methoxy-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 2201.33 g/mol, XLogP of 7.59, 25 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]benzenesulfonamide;(3S)-3-[2-[6-[2-(dimethylamino)pyrimidin-5-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;5-[5-methoxy-6-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]pyridine-3-carbonitrile;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[3-methoxy-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 158798813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).