2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione

C28H30N4O3 — CID 108754755

About 2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione

2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione (PubChem CID 108754755) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione
• PubChem CID: 108754755
• Molecular Formula: C28H30N4O3
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.23
• IUPAC Name: 2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione
• SMILES: CCC(C)N1C(=O)c2ccc(C(=O)N3CCN(c4cc(C)c5cccc(C)c5n4)CC3)cc2C1=O
• InChI: InChI=1S/C28H30N4O3/c1-5-19(4)32-27(34)22-10-9-20(16-23(22)28(32)35)26(33)31-13-11-30(12-14-31)24-15-18(3)21-8-6-7-17(2)25(21)29-24/h6-10,15-16,19H,5,11-14H2,1-4H3
• InChIKey: PRDCHICLIXVVDJ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 73.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione?

The IUPAC name of 2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione (CID 108754755) is 2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione.

What is the SMILES notation for 2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione?

The canonical SMILES for 2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione is CCC(C)N1C(=O)c2ccc(C(=O)N3CCN(c4cc(C)c5cccc(C)c5n4)CC3)cc2C1=O.

What is the InChIKey of 2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione?

The InChIKey is PRDCHICLIXVVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-5-19(4)32-27(34)22-10-9-20(16-23(22)28(32)35)26(33)31-13-11-30(12-14-31)24-15-18(3)21-8-6-7-17(2)25(21)29-24/h6-10,15-16,19H,5,11-14H2,1-4H3.

What are the key properties of 2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione?

2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 470.57 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-5-[4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 108754755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).