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

C112H104N18O19 — CID 158103771

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

(3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(2R)-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;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 158103771) has the molecular formula C112H104N18O19 and a molecular weight of 2006.17 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;(3S)-3-[2-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(2R)-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;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-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;(3S)-3-[2-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(2R)-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;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
• PubChem CID: 158103771
• Molecular Formula: C112H104N18O19
• Molecular Weight: 2006.17 g/mol
• Exact Mass: 2004.77
• IUPAC Name: (3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(2R)-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;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(c4ccc[nH]4)c4ccc[nH]4)cc3)CC(=O)NC1=O)C2.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(N(c4cccnc4)C4CCNCC4)nc3)NC(=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
• InChI: InChI=1S/C31H26N4O4.C30H29N7O4.C27H26N4O7.C24H23N3O4/c1-39-23-11-10-22-18-35(29(37)24(22)16-23)19-31(17-27(36)34-30(31)38)13-12-20-6-8-21(9-7-20)28(25-4-2-14-32-25)26-5-3-15-33-26;1-41-24-6-5-21-18-36(27(38)25(21)15-24)19-30(28(39)34-29(40)35-30)11-8-20-4-7-26(33-16-20)37(22-9-13-31-14-10-22)23-3-2-12-32-17-23;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;1-31-19-7-6-18-14-27(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/h2-11,14-16,28,32-33H,17-19H2,1H3,(H,34,36,38);2-7,12,15-17,22,31H,9-10,13-14,18-19H2,1H3,(H2,34,35,39,40);3,5-7,11,17,32H,4,8,12-15H2,1-2H3,(H,29,33,36);2-7,12H,9,11,13-15,25H2,1H3,(H,26,28,30)/t31-;30-;17-,27-;24-/m1111/s1
• InChIKey: FPOVMKWGNZVVRU-ATDFLLESSA-N
• XLogP: 7.40
• TPSA: 476.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2006.17
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

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;(3S)-3-[2-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(2R)-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;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-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;(3S)-3-[2-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(2R)-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;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 158103771) is (3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(2R)-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;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-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;(3S)-3-[2-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(2R)-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;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-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;(3S)-3-[2-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(2R)-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;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(c4ccc[nH]4)c4ccc[nH]4)cc3)CC(=O)NC1=O)C2.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(N(c4cccnc4)C4CCNCC4)nc3)NC(=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.

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;(3S)-3-[2-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(2R)-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;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

The InChIKey is FPOVMKWGNZVVRU-ATDFLLESSA-N. The full InChI is InChI=1S/C31H26N4O4.C30H29N7O4.C27H26N4O7.C24H23N3O4/c1-39-23-11-10-22-18-35(29(37)24(22)16-23)19-31(17-27(36)34-30(31)38)13-12-20-6-8-21(9-7-20)28(25-4-2-14-32-25)26-5-3-15-33-26;1-41-24-6-5-21-18-36(27(38)25(21)15-24)19-30(28(39)34-29(40)35-30)11-8-20-4-7-26(33-16-20)37(22-9-13-31-14-10-22)23-3-2-12-32-17-23;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;1-31-19-7-6-18-14-27(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/h2-11,14-16,28,32-33H,17-19H2,1H3,(H,34,36,38);2-7,12,15-17,22,31H,9-10,13-14,18-19H2,1H3,(H2,34,35,39,40);3,5-7,11,17,32H,4,8,12-15H2,1-2H3,(H,29,33,36);2-7,12H,9,11,13-15,25H2,1H3,(H,26,28,30)/t31-;30-;17-,27-;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;(3S)-3-[2-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(2R)-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;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?

(3S)-3-[2-[4-(2-aminoethyl)phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(2R)-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;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 2006.17 g/mol, XLogP of 7.40, 23 rotatable bonds, 10 hydrogen bond donors, and 25 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;(3S)-3-[2-[4-[bis(1H-pyrrol-2-yl)methyl]phenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(3S)-3-[2-[6-[(2R)-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;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-[piperidin-4-yl(pyridin-3-yl)amino]-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158103771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).