5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione

C30H38N4O5 — CID 4703871

About 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione

5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 4703871) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 4703871
• Molecular Formula: C30H38N4O5
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCCN(C)C)cc1OC
• InChI: InChI=1S/C30H38N4O5/c1-7-8-17-39-22-13-12-21(18-23(22)38-6)26-24(28(36)30(37)34(26)16-10-14-32(4)5)27(35)25-20(3)33-15-9-11-19(2)29(33)31-25/h9,11-13,15,18,26,35H,7-8,10,14,16-17H2,1-6H3
• InChIKey: OPDGLOKUYPFIGT-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.51
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': 'Aliphatic_long_chain', '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 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 4703871) is 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2CCCN(C)C)cc1OC.

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

The InChIKey is OPDGLOKUYPFIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-7-8-17-39-22-13-12-21(18-23(22)38-6)26-24(28(36)30(37)34(26)16-10-14-32(4)5)27(35)25-20(3)33-15-9-11-19(2)29(33)31-25/h9,11-13,15,18,26,35H,7-8,10,14,16-17H2,1-6H3.

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

5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 534.66 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4703871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).