(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C30H32N2O5 — CID 40875165

About (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 40875165) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 40875165
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1
• InChI: InChI=1S/C30H32N2O5/c1-20-18-23(36-4)14-15-25(20)28(33)26-27(32(30(35)29(26)34)17-9-16-31(2)3)21-10-8-13-24(19-21)37-22-11-6-5-7-12-22/h5-8,10-15,18-19,27,33H,9,16-17H2,1-4H3/t27-/m0/s1
• InChIKey: PCCWSPKRLKRDLF-MHZLTWQESA-N
• XLogP: 5.17
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.17
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 (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 40875165) is (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Oc3ccccc3)c2)c(C)c1.

What is the InChIKey of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is PCCWSPKRLKRDLF-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32N2O5/c1-20-18-23(36-4)14-15-25(20)28(33)26-27(32(30(35)29(26)34)17-9-16-31(2)3)21-10-8-13-24(19-21)37-22-11-6-5-7-12-22/h5-8,10-15,18-19,27,33H,9,16-17H2,1-4H3/t27-/m0/s1.

What are the key properties of (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 500.60 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40875165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).