5-[2-[4-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C29H33N5O5 — CID 76671056

About 5-[2-[4-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

5-[2-[4-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 76671056) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is 5-[2-[4-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[4-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 76671056
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: 5-[2-[4-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: CCN1CCN(C(CO)c2ccc(C#CC3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
• InChI: InChI=1S/C29H33N5O5/c1-3-32-12-14-33(15-13-32)25(18-35)21-6-4-20(5-7-21)10-11-29(27(37)30-28(38)31-29)19-34-17-22-8-9-23(39-2)16-24(22)26(34)36/h4-9,16,25,35H,3,12-15,17-19H2,1-2H3,(H2,30,31,37,38)
• InChIKey: ANMLNJVXFBSDMU-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[2-[4-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 76671056) is 5-[2-[4-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]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-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for 5-[2-[4-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(C(CO)c2ccc(C#CC3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1.

What is the InChIKey of 5-[2-[4-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is ANMLNJVXFBSDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-3-32-12-14-33(15-13-32)25(18-35)21-6-4-20(5-7-21)10-11-29(27(37)30-28(38)31-29)19-34-17-22-8-9-23(39-2)16-24(22)26(34)36/h4-9,16,25,35H,3,12-15,17-19H2,1-2H3,(H2,30,31,37,38).

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

5-[2-[4-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 531.61 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[1-(4-ethylpiperazin-1-yl)-2-hydroxyethyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 76671056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).