5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C27H32N6O5 — CID 143989779

About 5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 143989779) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is 5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 143989779
• Molecular Formula: C27H32N6O5
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.24
• IUPAC Name: 5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: C/N=C(/C=C\c1ccc(C2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)o1)N1CC(C)NC(C)C1
• InChI: InChI=1S/C27H32N6O5/c1-16-12-32(13-17(2)29-16)23(28-3)10-8-19-7-9-22(38-19)27(25(35)30-26(36)31-27)15-33-14-18-5-6-20(37-4)11-21(18)24(33)34/h5-11,16-17,29H,12-15H2,1-4H3,(H2,30,31,35,36)/b10-8-,28-23-
• InChIKey: MESLQSZUSYQHCA-RWMWJEDCSA-N
• XLogP: 1.70
• TPSA: 128.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	1.70
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of 5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 143989779) is 5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is C/N=C(/C=C\c1ccc(C2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)o1)N1CC(C)NC(C)C1.

What is the InChIKey of 5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is MESLQSZUSYQHCA-RWMWJEDCSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-16-12-32(13-17(2)29-16)23(28-3)10-8-19-7-9-22(38-19)27(25(35)30-26(36)31-27)15-33-14-18-5-6-20(37-4)11-21(18)24(33)34/h5-11,16-17,29H,12-15H2,1-4H3,(H2,30,31,35,36)/b10-8-,28-23-.

What are the key properties of 5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 520.59 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(Z)-3-(3,5-dimethylpiperazin-1-yl)-3-methyliminoprop-1-enyl]furan-2-yl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 143989779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).