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

C25H27BrN4O3 — CID 98317416

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

(4E,5R)-5-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 98317416) has the molecular formula C25H27BrN4O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is (4E,5R)-5-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 98317416
• Molecular Formula: C25H27BrN4O3
• Molecular Weight: 511.42 g/mol
• Exact Mass: 510.13
• IUPAC Name: (4E,5R)-5-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C25H27BrN4O3/c1-15-7-5-13-29-20(16(2)27-24(15)29)22(31)19-21(17-8-10-18(26)11-9-17)30(25(33)23(19)32)14-6-12-28(3)4/h5,7-11,13,21,31H,6,12,14H2,1-4H3/b22-19+/t21-/m1/s1
• InChIKey: CNJDURFDVBZKAG-OBVHCKHUSA-N
• XLogP: 4.09
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	4.09
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 (4E,5R)-5-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 98317416) is (4E,5R)-5-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Br)cc1.

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

The InChIKey is CNJDURFDVBZKAG-OBVHCKHUSA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-15-7-5-13-29-20(16(2)27-24(15)29)22(31)19-21(17-8-10-18(26)11-9-17)30(25(33)23(19)32)14-6-12-28(3)4/h5,7-11,13,21,31H,6,12,14H2,1-4H3/b22-19+/t21-/m1/s1.

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

(4E,5R)-5-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 511.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98317416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).