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

C30H40N2O5 — CID 28801654

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

(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 28801654) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is (5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 28801654
• Molecular Formula: C30H40N2O5
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.29
• IUPAC Name: (5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc([C@H]2C(=C(O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1
• InChI: InChI=1S/C30H40N2O5/c1-6-19-36-25-12-9-11-23(20-25)27-26(28(33)22-13-15-24(16-14-22)37-21(4)5)29(34)30(35)32(27)18-10-17-31(7-2)8-3/h9,11-16,20-21,27,33H,6-8,10,17-19H2,1-5H3/t27-/m0/s1
• InChIKey: UCTQQBCOJOPCAF-MHZLTWQESA-N
• XLogP: 5.42
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.42
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-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 28801654) is (5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc([C@H]2C(=C(O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(CC)CC)c1.

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

The InChIKey is UCTQQBCOJOPCAF-MHZLTWQESA-N. The full InChI is InChI=1S/C30H40N2O5/c1-6-19-36-25-12-9-11-23(20-25)27-26(28(33)22-13-15-24(16-14-22)37-21(4)5)29(34)30(35)32(27)18-10-17-31(7-2)8-3/h9,11-16,20-21,27,33H,6-8,10,17-19H2,1-5H3/t27-/m0/s1.

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

(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 508.66 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-[3-(diethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28801654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).