(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione

C105H98N28O18 — CID 158051764

About (5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 158051764) has the molecular formula C105H98N28O18 and a molecular weight of 2040.12 g/mol. Its IUPAC name is (5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione
• PubChem CID: 158051764
• Molecular Formula: C105H98N28O18
• Molecular Weight: 2040.12 g/mol
• Exact Mass: 2038.76
• IUPAC Name: (5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione
• SMILES: CCN1CCN(C(=NO)c2cnc(C#C[C@]3(CN4Cc5ccc(C)cc5C4=O)NC(=O)NC3=O)c(OC)c2)CC1.COc1cc(C(=NO)N2CCN(c3cnccn3)CC2)cnc1C#C[C@]1(CN2Cc3ccc(C)cc3C2=O)NC(=O)NC1=O.Cc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4c(C)n[nH]c4=O)cc3)NC(=O)NC1=O)C2.Cc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cn[nH]c4=O)cc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C30H29N9O5.C28H31N7O5.C24H20N6O4.C23H18N6O4/c1-19-3-4-20-17-39(27(40)22(20)13-19)18-30(28(41)34-29(42)35-30)6-5-23-24(44-2)14-21(15-33-23)26(36-43)38-11-9-37(10-12-38)25-16-31-7-8-32-25;1-4-33-9-11-34(12-10-33)24(32-39)20-14-23(40-3)22(29-15-20)7-8-28(26(37)30-27(38)31-28)17-35-16-19-6-5-18(2)13-21(19)25(35)36;1-14-3-6-17-12-29(20(31)19(17)11-14)13-24(21(32)25-22(33)26-24)10-9-16-4-7-18(8-5-16)30-15(2)27-28-23(30)34;1-14-2-5-16-11-28(19(30)18(16)10-14)12-23(20(31)25-21(32)26-23)9-8-15-3-6-17(7-4-15)29-13-24-27-22(29)33/h3-4,7-8,13-16,43H,9-12,17-18H2,1-2H3,(H2,34,35,41,42);5-6,13-15,39H,4,9-12,16-17H2,1-3H3,(H2,30,31,37,38);3-8,11H,12-13H2,1-2H3,(H,28,34)(H2,25,26,32,33);2-7,10,13H,11-12H2,1H3,(H,27,33)(H2,25,26,31,32)/t30-;28-;24-;23-/m1111/s1
• InChIKey: FJOKFLCCBDKCMH-NDGWVYKNSA-N
• XLogP: 2.71
• TPSA: 563.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2040.12
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione (CID 158051764) is (5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione is CCN1CCN(C(=NO)c2cnc(C#C[C@]3(CN4Cc5ccc(C)cc5C4=O)NC(=O)NC3=O)c(OC)c2)CC1.COc1cc(C(=NO)N2CCN(c3cnccn3)CC2)cnc1C#C[C@]1(CN2Cc3ccc(C)cc3C2=O)NC(=O)NC1=O.Cc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4c(C)n[nH]c4=O)cc3)NC(=O)NC1=O)C2.Cc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-n4cn[nH]c4=O)cc3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione?

The InChIKey is FJOKFLCCBDKCMH-NDGWVYKNSA-N. The full InChI is InChI=1S/C30H29N9O5.C28H31N7O5.C24H20N6O4.C23H18N6O4/c1-19-3-4-20-17-39(27(40)22(20)13-19)18-30(28(41)34-29(42)35-30)6-5-23-24(44-2)14-21(15-33-23)26(36-43)38-11-9-37(10-12-38)25-16-31-7-8-32-25;1-4-33-9-11-34(12-10-33)24(32-39)20-14-23(40-3)22(29-15-20)7-8-28(26(37)30-27(38)31-28)17-35-16-19-6-5-18(2)13-21(19)25(35)36;1-14-3-6-17-12-29(20(31)19(17)11-14)13-24(21(32)25-22(33)26-24)10-9-16-4-7-18(8-5-16)30-15(2)27-28-23(30)34;1-14-2-5-16-11-28(19(30)18(16)10-14)12-23(20(31)25-21(32)26-23)9-8-15-3-6-17(7-4-15)29-13-24-27-22(29)33/h3-4,7-8,13-16,43H,9-12,17-18H2,1-2H3,(H2,34,35,41,42);5-6,13-15,39H,4,9-12,16-17H2,1-3H3,(H2,30,31,37,38);3-8,11H,12-13H2,1-2H3,(H,28,34)(H2,25,26,32,33);2-7,10,13H,11-12H2,1H3,(H,27,33)(H2,25,26,31,32)/t30-;28-;24-;23-/m1111/s1.

What are the key properties of (5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione?

(5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 2040.12 g/mol, XLogP of 2.71, 16 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[5-[C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[5-[N-hydroxy-C-(4-pyrazin-2-ylpiperazin-1-yl)carbonimidoyl]-3-methoxy-2-pyridinyl]ethynyl]-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methyl-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158051764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).