5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

C31H31N5O4 — CID 172611413

About 5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (PubChem CID 172611413) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
• PubChem CID: 172611413
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: 5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
• SMILES: C[C@@H]1CN(C(c2ccccc2)c2ccccc2)CCN1Cc1ccc2c(c1)C(=O)N(N1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C31H31N5O4/c1-21-19-34(28(23-8-4-2-5-9-23)24-10-6-3-7-11-24)17-16-33(21)20-22-12-13-25-26(18-22)30(39)36(29(25)38)35-15-14-27(37)32-31(35)40/h2-13,18,21,28H,14-17,19-20H2,1H3,(H,32,37,40)/t21-/m1/s1
• InChIKey: FGNSXUZPNBVYRW-OAQYLSRUSA-N
• XLogP: 3.44
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
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 5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (CID 172611413) is 5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is C[C@@H]1CN(C(c2ccccc2)c2ccccc2)CCN1Cc1ccc2c(c1)C(=O)N(N1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?

The InChIKey is FGNSXUZPNBVYRW-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-21-19-34(28(23-8-4-2-5-9-23)24-10-6-3-7-11-24)17-16-33(21)20-22-12-13-25-26(18-22)30(39)36(29(25)38)35-15-14-27(37)32-31(35)40/h2-13,18,21,28H,14-17,19-20H2,1H3,(H,32,37,40)/t21-/m1/s1.

What are the key properties of 5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?

5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione has a molecular weight of 537.62 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R)-4-benzhydryl-2-methylpiperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 172611413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).