1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

C30H29N3O3 — CID 4695963

About 1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4695963) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4695963
• Molecular Formula: C30H29N3O3
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.22
• IUPAC Name: 1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(Cc2ccccc2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H29N3O3/c1-19-25(32-17-9-8-12-23(32)31-19)27(34)24-26(21-13-15-22(16-14-21)30(2,3)4)33(29(36)28(24)35)18-20-10-6-5-7-11-20/h5-17,26,34H,18H2,1-4H3
• InChIKey: XGNORSBWSLMDCJ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 74.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 4695963) is 1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(Cc2ccccc2)C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is XGNORSBWSLMDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-19-25(32-17-9-8-12-23(32)31-19)27(34)24-26(21-13-15-22(16-14-21)30(2,3)4)33(29(36)28(24)35)18-20-10-6-5-7-11-20/h5-17,26,34H,18H2,1-4H3.

What are the key properties of 1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 479.58 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4695963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).