(4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione

C29H36N4O5 — CID 6195725

About (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 6195725) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 6195725
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2nc3c(C)cccn3c2C)C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C29H36N4O5/c1-7-31(8-2)14-10-16-33-25(20-12-13-21(37-5)22(17-20)38-6)23(27(35)29(33)36)26(34)24-19(4)32-15-9-11-18(3)28(32)30-24/h9,11-13,15,17,25,34H,7-8,10,14,16H2,1-6H3/b26-23+
• InChIKey: BEOPLLWFTCNFON-WNAAXNPUSA-N
• XLogP: 4.12
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.12
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 6195725) is (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2nc3c(C)cccn3c2C)C1c1ccc(OC)c(OC)c1.

What is the InChIKey of (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is BEOPLLWFTCNFON-WNAAXNPUSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-7-31(8-2)14-10-16-33-25(20-12-13-21(37-5)22(17-20)38-6)23(27(35)29(33)36)26(34)24-19(4)32-15-9-11-18(3)28(32)30-24/h9,11-13,15,17,25,34H,7-8,10,14,16H2,1-6H3/b26-23+.

What are the key properties of (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

(4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 520.63 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[3-(diethylamino)propyl]-5-(3,4-dimethoxyphenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6195725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).