(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C22H23N5O3 — CID 7081790

About (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 7081790) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 7081790
• Molecular Formula: C22H23N5O3
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.18
• IUPAC Name: (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1
• InChI: InChI=1S/C22H23N5O3/c1-14-18(26-10-5-4-8-16(26)24-14)20(28)17-19(15-7-6-9-23-13-15)27(12-11-25(2)3)22(30)21(17)29/h4-10,13,19,28H,11-12H2,1-3H3/b20-17+/t19-/m0/s1
• InChIKey: QSZYTHVCIJAMGE-ZMESVYRVSA-N
• XLogP: 2.02
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	2.02
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,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 7081790) is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1.

What is the InChIKey of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is QSZYTHVCIJAMGE-ZMESVYRVSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-14-18(26-10-5-4-8-16(26)24-14)20(28)17-19(15-7-6-9-23-13-15)27(12-11-25(2)3)22(30)21(17)29/h4-10,13,19,28H,11-12H2,1-3H3/b20-17+/t19-/m0/s1.

What are the key properties of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 405.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 7081790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).