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

C29H38N2O6 — CID 28838552

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

(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28838552) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is (5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 28838552
• Molecular Formula: C29H38N2O6
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: (5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc([C@H]2C(=C(O)c3cc(C)ccc3O)C(=O)C(=O)N2CCCN(CC)CC)cc1OC
• InChI: InChI=1S/C29H38N2O6/c1-6-16-37-23-13-11-20(18-24(23)36-5)26-25(27(33)21-17-19(4)10-12-22(21)32)28(34)29(35)31(26)15-9-14-30(7-2)8-3/h10-13,17-18,26,32-33H,6-9,14-16H2,1-5H3/t26-/m0/s1
• InChIKey: MOTAYBQTEXFNHS-SANMLTNESA-N
• XLogP: 4.65
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione (CID 28838552) is (5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc([C@H]2C(=C(O)c3cc(C)ccc3O)C(=O)C(=O)N2CCCN(CC)CC)cc1OC.

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

The InChIKey is MOTAYBQTEXFNHS-SANMLTNESA-N. The full InChI is InChI=1S/C29H38N2O6/c1-6-16-37-23-13-11-20(18-24(23)36-5)26-25(27(33)21-17-19(4)10-12-22(21)32)28(34)29(35)31(26)15-9-14-30(7-2)8-3/h10-13,17-18,26,32-33H,6-9,14-16H2,1-5H3/t26-/m0/s1.

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

(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 510.63 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28838552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).