(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

C30H32N4O4 — CID 108723963

About (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108723963) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108723963
• Molecular Formula: C30H32N4O4
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.24
• IUPAC Name: (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: CC(C)Oc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2c2cccnc2)c1
• InChI: InChI=1S/C30H32N4O4/c1-20(2)38-25-8-4-6-21(18-25)28(35)26-27(22-7-5-13-31-19-22)34(30(37)29(26)36)24-11-9-23(10-12-24)33-16-14-32(3)15-17-33/h4-13,18-20,27,35H,14-17H2,1-3H3/b28-26+
• InChIKey: WAYRZHYLNBXSLV-BYCLXTJYSA-N
• XLogP: 4.25
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108723963) is (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is CC(C)Oc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2c2cccnc2)c1.

What is the InChIKey of (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is WAYRZHYLNBXSLV-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-20(2)38-25-8-4-6-21(18-25)28(35)26-27(22-7-5-13-31-19-22)34(30(37)29(26)36)24-11-9-23(10-12-24)33-16-14-32(3)15-17-33/h4-13,18-20,27,35H,14-17H2,1-3H3/b28-26+.

What are the key properties of (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 512.61 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).