(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

C30H34N2O4 — CID 108694226

About (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108694226) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108694226
• Molecular Formula: C30H34N2O4
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.25
• IUPAC Name: (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CC(C)COc1cccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2CCCN(C)C)c1
• InChI: InChI=1S/C30H34N2O4/c1-20(2)19-36-25-12-7-11-23(18-25)27-26(29(34)30(35)32(27)16-8-15-31(3)4)28(33)24-14-13-21-9-5-6-10-22(21)17-24/h5-7,9-14,17-18,20,27,33H,8,15-16,19H2,1-4H3/b28-26-
• InChIKey: VECRURBRFCDIPX-SGEDCAFJSA-N
• XLogP: 5.25
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108694226) is (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is CC(C)COc1cccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2CCCN(C)C)c1.

What is the InChIKey of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is VECRURBRFCDIPX-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-20(2)19-36-25-12-7-11-23(18-25)27-26(29(34)30(35)32(27)16-8-15-31(3)4)28(33)24-14-13-21-9-5-6-10-22(21)17-24/h5-7,9-14,17-18,20,27,33H,8,15-16,19H2,1-4H3/b28-26-.

What are the key properties of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 486.61 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).