(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione

C26H32N2O8 — CID 28837422

About (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione

(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28837422) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 28837422
• Molecular Formula: C26H32N2O8
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.22
• IUPAC Name: (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2OC)c(O)c1
• InChI: InChI=1S/C26H32N2O8/c1-27(2)12-7-13-28-21(17-10-11-19(34-4)25(36-6)24(17)35-5)20(23(31)26(28)32)22(30)16-9-8-15(33-3)14-18(16)29/h8-11,14,21,29-30H,7,12-13H2,1-6H3/t21-/m1/s1
• InChIKey: YVEMJSLSDXRJJD-OAQYLSRUSA-N
• XLogP: 2.80
• TPSA: 118.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 28837422) is (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2OC)c(O)c1.

What is the InChIKey of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is YVEMJSLSDXRJJD-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32N2O8/c1-27(2)12-7-13-28-21(17-10-11-19(34-4)25(36-6)24(17)35-5)20(23(31)26(28)32)22(30)16-9-8-15(33-3)14-18(16)29/h8-11,14,21,29-30H,7,12-13H2,1-6H3/t21-/m1/s1.

What are the key properties of (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione?

(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 500.55 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2,3,4-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28837422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).