4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C31H32N4O5 — CID 4695835

About 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4695835) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 4695835
• Molecular Formula: C31H32N4O5
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.24
• IUPAC Name: 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2Cc2cccnc2)ccc1OCCC(C)C
• InChI: InChI=1S/C31H32N4O5/c1-19(2)12-15-40-23-11-10-22(16-24(23)39-4)28-26(29(36)27-20(3)33-25-9-5-6-14-34(25)27)30(37)31(38)35(28)18-21-8-7-13-32-17-21/h5-11,13-14,16-17,19,28,36H,12,15,18H2,1-4H3
• InChIKey: YDAFXLQFAGHNNR-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 106.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 4695835) is 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2Cc2cccnc2)ccc1OCCC(C)C.

What is the InChIKey of 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is YDAFXLQFAGHNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-19(2)12-15-40-23-11-10-22(16-24(23)39-4)28-26(29(36)27-20(3)33-25-9-5-6-14-34(25)27)30(37)31(38)35(28)18-21-8-7-13-32-17-21/h5-11,13-14,16-17,19,28,36H,12,15,18H2,1-4H3.

What are the key properties of 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 540.62 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4695835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).