5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one

C28H32N6O5 — CID 143991500

About 5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one

5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one (PubChem CID 143991500) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is 5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
• PubChem CID: 143991500
• Molecular Formula: C28H32N6O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.24
• IUPAC Name: 5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one
• SMILES: CCN1CCN(/C(=N\O)c2ccc(C#CC3NC(=O)NC3=O)cc2)CC1.COc1ccc2c(c1)C(=O)N(C)C2
• InChI: InChI=1S/C18H21N5O3.C10H11NO2/c1-2-22-9-11-23(12-10-22)16(21-26)14-6-3-13(4-7-14)5-8-15-17(24)20-18(25)19-15;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h3-4,6-7,15,26H,2,9-12H2,1H3,(H2,19,20,24,25);3-5H,6H2,1-2H3/b21-16-
• InChIKey: OVTRYMUSFWMPSQ-PLMZOXRSSA-N
• XLogP: 1.30
• TPSA: 126.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	1.30
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?

The IUPAC name of 5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one (CID 143991500) is 5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one is CCN1CCN(/C(=N\O)c2ccc(C#CC3NC(=O)NC3=O)cc2)CC1.COc1ccc2c(c1)C(=O)N(C)C2.

What is the InChIKey of 5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?

The InChIKey is OVTRYMUSFWMPSQ-PLMZOXRSSA-N. The full InChI is InChI=1S/C18H21N5O3.C10H11NO2/c1-2-22-9-11-23(12-10-22)16(21-26)14-6-3-13(4-7-14)5-8-15-17(24)20-18(25)19-15;1-11-6-7-3-4-8(13-2)5-9(7)10(11)12/h3-4,6-7,15,26H,2,9-12H2,1H3,(H2,19,20,24,25);3-5H,6H2,1-2H3/b21-16-;.

What are the key properties of 5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one?

5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one has a molecular weight of 532.60 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(Z)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]imidazolidine-2,4-dione;6-methoxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 143991500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).