(5R)-5-[2-[4-[C-(4-butylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[C-(4-cyclohexylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C91H100F2N18O15 — CID 172950193

About (5R)-5-[2-[4-[C-(4-butylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[C-(4-cyclohexylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[4-[C-(4-butylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[C-(4-cyclohexylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 172950193) has the molecular formula C91H100F2N18O15 and a molecular weight of 1723.91 g/mol. Its IUPAC name is (5R)-5-[2-[4-[C-(4-butylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[C-(4-cyclohexylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[4-[C-(4-butylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[C-(4-cyclohexylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 172950193
• Molecular Formula: C91H100F2N18O15
• Molecular Weight: 1723.91 g/mol
• Exact Mass: 1722.76
• IUPAC Name: (5R)-5-[2-[4-[C-(4-butylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[C-(4-cyclohexylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: CCCCN1CCN(C(=NO)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1.CCN1CCN(/C(=N\O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2F)[C@@H](C)C1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCN(C5CCCCC5)CC4)cc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C32H36N6O5.C30H34N6O5.C29H30F2N6O5/c1-43-26-12-11-24-20-38(29(39)27(24)19-26)21-32(30(40)33-31(41)34-32)14-13-22-7-9-23(10-8-22)28(35-42)37-17-15-36(16-18-37)25-5-3-2-4-6-25;1-3-4-13-34-14-16-35(17-15-34)26(33-40)22-7-5-21(6-8-22)11-12-30(28(38)31-29(39)32-30)20-36-19-23-9-10-24(41-2)18-25(23)27(36)37;1-4-35-11-12-37(17(2)14-35)25(34-41)20-7-5-18(13-21(20)30)9-10-29(27(39)32-28(40)33-29)16-36-15-19-6-8-22(42-3)24(31)23(19)26(36)38/h7-12,19,25,42H,2-6,15-18,20-21H2,1H3,(H2,33,34,40,41);5-10,18,40H,3-4,13-17,19-20H2,1-2H3,(H2,31,32,38,39);5-8,13,17,41H,4,11-12,14-16H2,1-3H3,(H2,32,33,39,40)/b;;34-25-/t32-;30-;17-,29+/m110/s1
• InChIKey: OELXBQHBLHPGJY-WWUJETBZSA-N
• XLogP: 5.92
• TPSA: 380.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1723.91
LogP ≤ 5	5.92
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-[C-(4-butylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[C-(4-cyclohexylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-[4-[C-(4-butylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[C-(4-cyclohexylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 172950193) is (5R)-5-[2-[4-[C-(4-butylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[C-(4-cyclohexylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-[4-[C-(4-butylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[C-(4-cyclohexylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-[4-[C-(4-butylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[C-(4-cyclohexylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCCCN1CCN(C(=NO)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1.CCN1CCN(/C(=N\O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2F)[C@@H](C)C1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C(=NO)N4CCN(C5CCCCC5)CC4)cc3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-[4-[C-(4-butylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[C-(4-cyclohexylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is OELXBQHBLHPGJY-WWUJETBZSA-N. The full InChI is InChI=1S/C32H36N6O5.C30H34N6O5.C29H30F2N6O5/c1-43-26-12-11-24-20-38(29(39)27(24)19-26)21-32(30(40)33-31(41)34-32)14-13-22-7-9-23(10-8-22)28(35-42)37-17-15-36(16-18-37)25-5-3-2-4-6-25;1-3-4-13-34-14-16-35(17-15-34)26(33-40)22-7-5-21(6-8-22)11-12-30(28(38)31-29(39)32-30)20-36-19-23-9-10-24(41-2)18-25(23)27(36)37;1-4-35-11-12-37(17(2)14-35)25(34-41)20-7-5-18(13-21(20)30)9-10-29(27(39)32-28(40)33-29)16-36-15-19-6-8-22(42-3)24(31)23(19)26(36)38/h7-12,19,25,42H,2-6,15-18,20-21H2,1H3,(H2,33,34,40,41);5-10,18,40H,3-4,13-17,19-20H2,1-2H3,(H2,31,32,38,39);5-8,13,17,41H,4,11-12,14-16H2,1-3H3,(H2,32,33,39,40)/b;;34-25-/t32-;30-;17-,29+/m110/s1.

What are the key properties of (5R)-5-[2-[4-[C-(4-butylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[C-(4-cyclohexylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

(5R)-5-[2-[4-[C-(4-butylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[C-(4-cyclohexylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 1723.91 g/mol, XLogP of 5.92, 17 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[4-[C-(4-butylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[C-(4-cyclohexylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 172950193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).