1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

C30H36N4O5 — CID 4695815

About 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4695815) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4695815
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN(CC)CC)cc1OCC
• InChI: InChI=1S/C30H36N4O5/c1-6-18-39-22-14-13-21(19-23(22)38-9-4)27-25(29(36)30(37)34(27)17-16-32(7-2)8-3)28(35)26-20(5)31-24-12-10-11-15-33(24)26/h6,10-15,19,27,35H,1,7-9,16-18H2,2-5H3
• InChIKey: GPTGTSICIZYWOV-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 4695815) is 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is C=CCOc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCN(CC)CC)cc1OCC.

What is the InChIKey of 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is GPTGTSICIZYWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-6-18-39-22-14-13-21(19-23(22)38-9-4)27-25(29(36)30(37)34(27)17-16-32(7-2)8-3)28(35)26-20(5)31-24-12-10-11-15-33(24)26/h6,10-15,19,27,35H,1,7-9,16-18H2,2-5H3.

What are the key properties of 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 532.64 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)ethyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4695815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).