(3S)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione

C32H34N4O3 — CID 51620732

About (3S)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione

(3S)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 51620732) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is (3S)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 51620732
• Molecular Formula: C32H34N4O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.26
• IUPAC Name: (3S)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
• SMILES: O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1
• InChI: InChI=1S/C32H34N4O3/c37-29-12-7-17-35(29)27-15-13-24(14-16-27)23-36-30(38)22-28(32(36)39)33-18-20-34(21-19-33)31(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-11,13-16,28,31H,7,12,17-23H2/t28-/m0/s1
• InChIKey: JALSWMOMPNKHAI-NDEPHWFRSA-N
• XLogP: 3.85
• TPSA: 64.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.85
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)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione (CID 51620732) is (3S)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione is O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1.

What is the InChIKey of (3S)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?

The InChIKey is JALSWMOMPNKHAI-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H34N4O3/c37-29-12-7-17-35(29)27-15-13-24(14-16-27)23-36-30(38)22-28(32(36)39)33-18-20-34(21-19-33)31(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-11,13-16,28,31H,7,12,17-23H2/t28-/m0/s1.

What are the key properties of (3S)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?

(3S)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 522.65 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-benzhydrylpiperazin-1-yl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 51620732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).