(3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-[(6-oxo-1H-pyrimidin-2-yl)methyl]-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(4-piperidin-1-ylphenyl)ethynyl]pyrrolidine-2,5-dione

C107H101N19O19 — CID 157386321

About (3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-[(6-oxo-1H-pyrimidin-2-yl)methyl]-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(4-piperidin-1-ylphenyl)ethynyl]pyrrolidine-2,5-dione

(3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-[(6-oxo-1H-pyrimidin-2-yl)methyl]-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(4-piperidin-1-ylphenyl)ethynyl]pyrrolidine-2,5-dione (PubChem CID 157386321) has the molecular formula C107H101N19O19 and a molecular weight of 1957.10 g/mol. Its IUPAC name is (3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-[(6-oxo-1H-pyrimidin-2-yl)methyl]-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(4-piperidin-1-ylphenyl)ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-[(6-oxo-1H-pyrimidin-2-yl)methyl]-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(4-piperidin-1-ylphenyl)ethynyl]pyrrolidine-2,5-dione
• PubChem CID: 157386321
• Molecular Formula: C107H101N19O19
• Molecular Weight: 1957.10 g/mol
• Exact Mass: 1955.75
• IUPAC Name: (3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-[(6-oxo-1H-pyrimidin-2-yl)methyl]-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(4-piperidin-1-ylphenyl)ethynyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CCN)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCCCC4)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(Cc4nccc(=O)[nH]4)ccc3OC)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4CCN(c5ccncc5)CC4)ccc3OC)NC(=O)NC1=O)C2
• InChI: InChI=1S/C30H29N7O5.C27H27N3O4.C26H22N6O6.C24H23N3O4/c1-41-22-4-3-20-18-37(27(38)23(20)17-22)19-30(28(39)33-29(40)34-30)10-7-24-25(42-2)5-6-26(32-24)36-15-13-35(14-16-36)21-8-11-31-12-9-21;1-34-22-10-7-20-17-30(25(32)23(20)15-22)18-27(16-24(31)28-26(27)33)12-11-19-5-8-21(9-6-19)29-13-3-2-4-14-29;1-37-17-5-3-15-13-32(23(34)18(15)12-17)14-26(24(35)30-25(36)31-26)9-7-19-20(38-2)6-4-16(28-19)11-21-27-10-8-22(33)29-21;1-31-19-7-6-18-14-27(22(29)20(18)12-19)15-24(13-21(28)26-23(24)30)10-8-16-2-4-17(5-3-16)9-11-25/h3-6,8-9,11-12,17H,13-16,18-19H2,1-2H3,(H2,33,34,39,40);5-10,15H,2-4,13-14,16-18H2,1H3,(H,28,31,33);3-6,8,10,12H,11,13-14H2,1-2H3,(H,27,29,33)(H2,30,31,35,36);2-7,12H,9,11,13-15,25H2,1H3,(H,26,28,30)/t30-;27-;26-;24-/m1111/s1
• InChIKey: BLLZJUWJWYIVSF-UOKRCHBPSA-N
• XLogP: 5.73
• TPSA: 465.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1957.10
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'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 (3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-[(6-oxo-1H-pyrimidin-2-yl)methyl]-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(4-piperidin-1-ylphenyl)ethynyl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-[(6-oxo-1H-pyrimidin-2-yl)methyl]-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(4-piperidin-1-ylphenyl)ethynyl]pyrrolidine-2,5-dione (CID 157386321) is (3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-[(6-oxo-1H-pyrimidin-2-yl)methyl]-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(4-piperidin-1-ylphenyl)ethynyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-[(6-oxo-1H-pyrimidin-2-yl)methyl]-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(4-piperidin-1-ylphenyl)ethynyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-[(6-oxo-1H-pyrimidin-2-yl)methyl]-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(4-piperidin-1-ylphenyl)ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CCN)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCCCC4)cc3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(Cc4nccc(=O)[nH]4)ccc3OC)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(N4CCN(c5ccncc5)CC4)ccc3OC)NC(=O)NC1=O)C2.

What is the InChIKey of (3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-[(6-oxo-1H-pyrimidin-2-yl)methyl]-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(4-piperidin-1-ylphenyl)ethynyl]pyrrolidine-2,5-dione?

The InChIKey is BLLZJUWJWYIVSF-UOKRCHBPSA-N. The full InChI is InChI=1S/C30H29N7O5.C27H27N3O4.C26H22N6O6.C24H23N3O4/c1-41-22-4-3-20-18-37(27(38)23(20)17-22)19-30(28(39)33-29(40)34-30)10-7-24-25(42-2)5-6-26(32-24)36-15-13-35(14-16-36)21-8-11-31-12-9-21;1-34-22-10-7-20-17-30(25(32)23(20)15-22)18-27(16-24(31)28-26(27)33)12-11-19-5-8-21(9-6-19)29-13-3-2-4-14-29;1-37-17-5-3-15-13-32(23(34)18(15)12-17)14-26(24(35)30-25(36)31-26)9-7-19-20(38-2)6-4-16(28-19)11-21-27-10-8-22(33)29-21;1-31-19-7-6-18-14-27(22(29)20(18)12-19)15-24(13-21(28)26-23(24)30)10-8-16-2-4-17(5-3-16)9-11-25/h3-6,8-9,11-12,17H,13-16,18-19H2,1-2H3,(H2,33,34,39,40);5-10,15H,2-4,13-14,16-18H2,1H3,(H,28,31,33);3-6,8,10,12H,11,13-14H2,1-2H3,(H,27,29,33)(H2,30,31,35,36);2-7,12H,9,11,13-15,25H2,1H3,(H,26,28,30)/t30-;27-;26-;24-/m1111/s1.

What are the key properties of (3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-[(6-oxo-1H-pyrimidin-2-yl)methyl]-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(4-piperidin-1-ylphenyl)ethynyl]pyrrolidine-2,5-dione?

(3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-[(6-oxo-1H-pyrimidin-2-yl)methyl]-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(4-piperidin-1-ylphenyl)ethynyl]pyrrolidine-2,5-dione has a molecular weight of 1957.10 g/mol, XLogP of 5.73, 21 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-[(6-oxo-1H-pyrimidin-2-yl)methyl]-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[3-methoxy-6-(4-pyridin-4-ylpiperazin-1-yl)-2-pyridinyl]ethynyl]imidazolidine-2,4-dione;(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-(4-piperidin-1-ylphenyl)ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 157386321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).