(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C31H29N3O3 — CID 108691003

About (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108691003) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108691003
• Molecular Formula: C31H29N3O3
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.22
• IUPAC Name: (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2Cc2cccnc2)cc1
• InChI: InChI=1S/C31H29N3O3/c1-3-33(4-2)26-15-13-23(14-16-26)28-27(29(35)25-12-11-22-9-5-6-10-24(22)18-25)30(36)31(37)34(28)20-21-8-7-17-32-19-21/h5-19,28,35H,3-4,20H2,1-2H3/b29-27-
• InChIKey: BMSIGEHGWRUIFX-OHYPFYFLSA-N
• XLogP: 5.70
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', '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 (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108691003) is (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2Cc2cccnc2)cc1.

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

The InChIKey is BMSIGEHGWRUIFX-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-3-33(4-2)26-15-13-23(14-16-26)28-27(29(35)25-12-11-22-9-5-6-10-24(22)18-25)30(36)31(37)34(28)20-21-8-7-17-32-19-21/h5-19,28,35H,3-4,20H2,1-2H3/b29-27-.

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

(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 491.59 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108691003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).