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

C30H40N2O6 — CID 28747572

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

(5S)-1-[3-(diethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 28747572) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is (5S)-1-[3-(diethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-[3-(diethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 28747572
• Molecular Formula: C30H40N2O6
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.29
• IUPAC Name: (5S)-1-[3-(diethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc([C@H]2C(=C(O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC
• InChI: InChI=1S/C30H40N2O6/c1-7-31(8-2)17-10-18-32-27(22-13-16-24(37-9-3)25(19-22)36-6)26(29(34)30(32)35)28(33)21-11-14-23(15-12-21)38-20(4)5/h11-16,19-20,27,33H,7-10,17-18H2,1-6H3/t27-/m0/s1
• InChIKey: ARDJRIWMJWEEDY-MHZLTWQESA-N
• XLogP: 5.03
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	5.03
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'}

Frequently Asked Questions

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

The IUPAC name of (5S)-1-[3-(diethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 28747572) is (5S)-1-[3-(diethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-1-[3-(diethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc([C@H]2C(=C(O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN(CC)CC)cc1OC.

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

The InChIKey is ARDJRIWMJWEEDY-MHZLTWQESA-N. The full InChI is InChI=1S/C30H40N2O6/c1-7-31(8-2)17-10-18-32-27(22-13-16-24(37-9-3)25(19-22)36-6)26(29(34)30(32)35)28(33)21-11-14-23(15-12-21)38-20(4)5/h11-16,19-20,27,33H,7-10,17-18H2,1-6H3/t27-/m0/s1.

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

(5S)-1-[3-(diethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 524.66 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-[3-(diethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 28747572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).