5-(aminomethyl)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C70H56FN13O14 — CID 158809085

About 5-(aminomethyl)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

5-(aminomethyl)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 158809085) has the molecular formula C70H56FN13O14 and a molecular weight of 1322.29 g/mol. Its IUPAC name is 5-(aminomethyl)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(aminomethyl)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 158809085
• Molecular Formula: C70H56FN13O14
• Molecular Weight: 1322.29 g/mol
• Exact Mass: 1321.41
• IUPAC Name: 5-(aminomethyl)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(CN)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc4cnccc34)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3F)NC(=O)NC1=O)C2
• InChI: InChI=1S/C25H22N6O6.C24H18N4O4.C21H16FN3O4/c1-37-17-7-4-15-11-31(19(32)18(15)10-17)13-24(20(33)27-22(35)29-24)9-8-14-2-5-16(6-3-14)25(12-26)21(34)28-23(36)30-25;1-32-18-6-5-17-13-28(21(29)20(17)11-18)14-24(22(30)26-23(31)27-24)9-7-15-3-2-4-16-12-25-10-8-19(15)16;1-29-15-7-6-14-11-25(18(26)16(14)10-15)12-21(19(27)23-20(28)24-21)9-8-13-4-2-3-5-17(13)22/h2-7,10H,11-13,26H2,1H3,(H2,27,29,33,35)(H2,28,30,34,36);2-6,8,10-12H,13-14H2,1H3,(H2,26,27,30,31);2-7,10H,11-12H2,1H3,(H2,23,24,27,28)/t24-,25?;24-;21-/m111/s1
• InChIKey: IULIEQHINVFMMS-JXHQHMLESA-N
• XLogP: 2.52
• TPSA: 360.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.29
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-(aminomethyl)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 158809085) is 5-(aminomethyl)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-(aminomethyl)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-(aminomethyl)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C4(CN)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc4cnccc34)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3F)NC(=O)NC1=O)C2.

What is the InChIKey of 5-(aminomethyl)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is IULIEQHINVFMMS-JXHQHMLESA-N. The full InChI is InChI=1S/C25H22N6O6.C24H18N4O4.C21H16FN3O4/c1-37-17-7-4-15-11-31(19(32)18(15)10-17)13-24(20(33)27-22(35)29-24)9-8-14-2-5-16(6-3-14)25(12-26)21(34)28-23(36)30-25;1-32-18-6-5-17-13-28(21(29)20(17)11-18)14-24(22(30)26-23(31)27-24)9-7-15-3-2-4-16-12-25-10-8-19(15)16;1-29-15-7-6-14-11-25(18(26)16(14)10-15)12-21(19(27)23-20(28)24-21)9-8-13-4-2-3-5-17(13)22/h2-7,10H,11-13,26H2,1H3,(H2,27,29,33,35)(H2,28,30,34,36);2-6,8,10-12H,13-14H2,1H3,(H2,26,27,30,31);2-7,10H,11-12H2,1H3,(H2,23,24,27,28)/t24-,25?;24-;21-/m111/s1.

What are the key properties of 5-(aminomethyl)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

5-(aminomethyl)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 1322.29 g/mol, XLogP of 2.52, 11 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aminomethyl)-5-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-(2-isoquinolin-5-ylethynyl)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158809085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).