5-[2-[4-[N-(hydroxymethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C33H32N6O5 — CID 90819862

About 5-[2-[4-[N-(hydroxymethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

5-[2-[4-[N-(hydroxymethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 90819862) has the molecular formula C33H32N6O5 and a molecular weight of 592.66 g/mol. Its IUPAC name is 5-[2-[4-[N-(hydroxymethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[4-[N-(hydroxymethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 90819862
• Molecular Formula: C33H32N6O5
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.24
• IUPAC Name: 5-[2-[4-[N-(hydroxymethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc(C(=NCO)N4CCN(c5ccccc5)CC4)cc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C33H32N6O5/c1-44-27-12-11-25-20-39(30(41)28(25)19-27)21-33(31(42)35-32(43)36-33)14-13-23-7-9-24(10-8-23)29(34-22-40)38-17-15-37(16-18-38)26-5-3-2-4-6-26/h2-12,19,40H,15-18,20-22H2,1H3,(H2,35,36,42,43)
• InChIKey: ZDZUFGORZIAKBU-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 126.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[N-(hydroxymethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[2-[4-[N-(hydroxymethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 90819862) is 5-[2-[4-[N-(hydroxymethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[2-[4-[N-(hydroxymethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[2-[4-[N-(hydroxymethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc(C(=NCO)N4CCN(c5ccccc5)CC4)cc3)NC(=O)NC1=O)C2.

What is the InChIKey of 5-[2-[4-[N-(hydroxymethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is ZDZUFGORZIAKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O5/c1-44-27-12-11-25-20-39(30(41)28(25)19-27)21-33(31(42)35-32(43)36-33)14-13-23-7-9-24(10-8-23)29(34-22-40)38-17-15-37(16-18-38)26-5-3-2-4-6-26/h2-12,19,40H,15-18,20-22H2,1H3,(H2,35,36,42,43).

What are the key properties of 5-[2-[4-[N-(hydroxymethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

5-[2-[4-[N-(hydroxymethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 592.66 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[N-(hydroxymethyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90819862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).