(3S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione

C25H27N3O5 — CID 124526183

About (3S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione

(3S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione (PubChem CID 124526183) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (3S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione
• PubChem CID: 124526183
• Molecular Formula: C25H27N3O5
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.20
• IUPAC Name: (3S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione
• SMILES: Cc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)C2=O)cc1C
• InChI: InChI=1S/C25H27N3O5/c1-16-7-8-18(13-17(16)2)28-23(29)14-19(24(28)30)26-9-11-27(12-10-26)25(31)22-15-32-20-5-3-4-6-21(20)33-22/h3-8,13,19,22H,9-12,14-15H2,1-2H3/t19-,22+/m0/s1
• InChIKey: PDSIEGCFRMBVEG-SIKLNZKXSA-N
• XLogP: 1.92
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione (CID 124526183) is (3S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@H](N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)C2=O)cc1C.

What is the InChIKey of (3S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione?

The InChIKey is PDSIEGCFRMBVEG-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-16-7-8-18(13-17(16)2)28-23(29)14-19(24(28)30)26-9-11-27(12-10-26)25(31)22-15-32-20-5-3-4-6-21(20)33-22/h3-8,13,19,22H,9-12,14-15H2,1-2H3/t19-,22+/m0/s1.

What are the key properties of (3S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione?

(3S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 449.51 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 124526183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).