(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione

C84H89N17O16 — CID 172921818

About (5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 172921818) has the molecular formula C84H89N17O16 and a molecular weight of 1592.74 g/mol. Its IUPAC name is (5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 172921818
• Molecular Formula: C84H89N17O16
• Molecular Weight: 1592.74 g/mol
• Exact Mass: 1591.67
• IUPAC Name: (5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(/C(=N\O)N4CCCN(C)CC4)cc3)NC(=O)NC1=O)C2=O.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(/C(=N\O)N4CCN(C)CC4)cc3)NC(=O)NC1=O)C2=O.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(/C(=N\O)N4CCOCC4)cc3)NC(=O)NC1=O)C2=O
• InChI: InChI=1S/C29H32N6O5.C28H30N6O5.C27H27N5O6/c1-33-13-3-14-34(17-16-33)25(32-39)21-6-4-20(5-7-21)10-12-29(27(37)30-28(38)31-29)19-35-15-11-22-18-23(40-2)8-9-24(22)26(35)36;1-32-13-15-33(16-14-32)24(31-38)20-5-3-19(4-6-20)9-11-28(26(36)29-27(37)30-28)18-34-12-10-21-17-22(39-2)7-8-23(21)25(34)35;1-37-21-6-7-22-20(16-21)9-11-32(24(22)33)17-27(25(34)28-26(35)29-27)10-8-18-2-4-19(5-3-18)23(30-36)31-12-14-38-15-13-31/h4-9,18,39H,3,11,13-17,19H2,1-2H3,(H2,30,31,37,38);3-8,17,38H,10,12-16,18H2,1-2H3,(H2,29,30,36,37);2-7,16,36H,9,11-15,17H2,1H3,(H2,28,29,34,35)/b32-25+;31-24+;30-23+/t29-;28-;27-/m111/s1
• InChIKey: SJAFLMDNEFTDLP-ZSWYMNCTSA-N
• XLogP: 2.59
• TPSA: 386.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1592.74
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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-[4-[(E)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione (CID 172921818) is (5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(/C(=N\O)N4CCCN(C)CC4)cc3)NC(=O)NC1=O)C2=O.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(/C(=N\O)N4CCN(C)CC4)cc3)NC(=O)NC1=O)C2=O.COc1ccc2c(c1)CCN(C[C@@]1(C#Cc3ccc(/C(=N\O)N4CCOCC4)cc3)NC(=O)NC1=O)C2=O.

What is the InChIKey of (5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is SJAFLMDNEFTDLP-ZSWYMNCTSA-N. The full InChI is InChI=1S/C29H32N6O5.C28H30N6O5.C27H27N5O6/c1-33-13-3-14-34(17-16-33)25(32-39)21-6-4-20(5-7-21)10-12-29(27(37)30-28(38)31-29)19-35-15-11-22-18-23(40-2)8-9-24(22)26(35)36;1-32-13-15-33(16-14-32)24(31-38)20-5-3-19(4-6-20)9-11-28(26(36)29-27(37)30-28)18-34-12-10-21-17-22(39-2)7-8-23(21)25(34)35;1-37-21-6-7-22-20(16-21)9-11-32(24(22)33)17-27(25(34)28-26(35)29-27)10-8-18-2-4-19(5-3-18)23(30-36)31-12-14-38-15-13-31/h4-9,18,39H,3,11,13-17,19H2,1-2H3,(H2,30,31,37,38);3-8,17,38H,10,12-16,18H2,1-2H3,(H2,29,30,36,37);2-7,16,36H,9,11-15,17H2,1H3,(H2,28,29,34,35)/b32-25+;31-24+;30-23+/t29-;28-;27-/m111/s1.

What are the key properties of (5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione?

(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 1592.74 g/mol, XLogP of 2.59, 12 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methyl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(E)-N-hydroxy-C-morpholin-4-ylcarbonimidoyl]phenyl]ethynyl]-5-[(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 172921818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).