(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C25H23N3O4 — CID 1324351

About (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 1324351) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 1324351
• Molecular Formula: C25H23N3O4
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.17
• IUPAC Name: (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1
• InChI: InChI=1S/C25H23N3O4/c1-16(2)32-20-7-5-19(6-8-20)23(29)21-22(18-9-12-26-13-10-18)28(25(31)24(21)30)15-17-4-3-11-27-14-17/h3-14,16,22,29H,15H2,1-2H3/t22-/m1/s1
• InChIKey: JMGIYKIAUKBQGY-JOCHJYFZSA-N
• XLogP: 3.89
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 1324351) is (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1.

What is the InChIKey of (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is JMGIYKIAUKBQGY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-16(2)32-20-7-5-19(6-8-20)23(29)21-22(18-9-12-26-13-10-18)28(25(31)24(21)30)15-17-4-3-11-27-14-17/h3-14,16,22,29H,15H2,1-2H3/t22-/m1/s1.

What are the key properties of (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 429.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1324351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).