(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C25H28N4O4 — CID 98323426

About (4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98323426) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98323426
• Molecular Formula: C25H28N4O4
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.21
• IUPAC Name: (4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)nc3c(C)cccn23)C(=O)C(=O)N1CCN(C)C
• InChI: InChI=1S/C25H28N4O4/c1-15-9-8-12-28-20(16(2)26-24(15)28)22(30)19-21(17-10-6-7-11-18(17)33-5)29(14-13-27(3)4)25(32)23(19)31/h6-12,21,30H,13-14H2,1-5H3/b22-19+/t21-/m1/s1
• InChIKey: NTLTXGJJQJDUSU-OBVHCKHUSA-N
• XLogP: 2.94
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 98323426) is (4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)nc3c(C)cccn23)C(=O)C(=O)N1CCN(C)C.

What is the InChIKey of (4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is NTLTXGJJQJDUSU-OBVHCKHUSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-15-9-8-12-28-20(16(2)26-24(15)28)22(30)19-21(17-10-6-7-11-18(17)33-5)29(14-13-27(3)4)25(32)23(19)31/h6-12,21,30H,13-14H2,1-5H3/b22-19+/t21-/m1/s1.

What are the key properties of (4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 448.52 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-[2-(dimethylamino)ethyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98323426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).