(3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione

C25H28N2O4 — CID 138621468

About (3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione

(3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione (PubChem CID 138621468) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione
• PubChem CID: 138621468
• Molecular Formula: C25H28N2O4
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.20
• IUPAC Name: (3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione
• SMILES: C[C@@]1(c2ccccc2)CC(=O)N([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O
• InChI: InChI=1S/C25H28N2O4/c1-25(18-8-3-2-4-9-18)14-23(28)27(24(25)29)19-10-7-13-26(15-19)16-20-17-30-21-11-5-6-12-22(21)31-20/h2-6,8-9,11-12,19-20H,7,10,13-17H2,1H3/t19-,20-,25-/m0/s1
• InChIKey: IUGUEATVKPNHKC-RLSLOFABSA-N
• XLogP: 3.01
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	3.01
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 (3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione?

The IUPAC name of (3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione (CID 138621468) is (3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione?

The canonical SMILES for (3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione is C[C@@]1(c2ccccc2)CC(=O)N([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O.

What is the InChIKey of (3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione?

The InChIKey is IUGUEATVKPNHKC-RLSLOFABSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-25(18-8-3-2-4-9-18)14-23(28)27(24(25)29)19-10-7-13-26(15-19)16-20-17-30-21-11-5-6-12-22(21)31-20/h2-6,8-9,11-12,19-20H,7,10,13-17H2,1H3/t19-,20-,25-/m0/s1.

What are the key properties of (3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione?

(3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione has a molecular weight of 420.51 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-3-methyl-3-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 138621468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).