(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C25H29N3O6 — CID 40969072

About (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 40969072) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 40969072
• Molecular Formula: C25H29N3O6
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.21
• IUPAC Name: (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CC(C)COc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C25H29N3O6/c1-16(2)15-34-20-10-8-17(9-11-20)23(29)21-22(18-6-5-7-19(14-18)28(32)33)27(13-12-26(3)4)25(31)24(21)30/h5-11,14,16,22,29H,12-13,15H2,1-4H3/t22-/m1/s1
• InChIKey: UIJHORLSXPZXSR-JOCHJYFZSA-N
• XLogP: 3.61
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	3.61
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 40969072) is (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CC(C)COc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is UIJHORLSXPZXSR-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-16(2)15-34-20-10-8-17(9-11-20)23(29)21-22(18-6-5-7-19(14-18)28(32)33)27(13-12-26(3)4)25(31)24(21)30/h5-11,14,16,22,29H,12-13,15H2,1-4H3/t22-/m1/s1.

What are the key properties of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 467.52 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40969072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).