3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H30N4O6 — CID 171829177

About 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171829177) has the molecular formula C31H30N4O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171829177
• Molecular Formula: C31H30N4O6
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.22
• IUPAC Name: 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C(=O)N4CCN(C(c5ccc(O)cc5)c5ccc(O)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H30N4O6/c36-23-6-1-19(2-7-23)28(20-3-8-24(37)9-4-20)33-13-15-34(16-14-33)30(40)21-5-10-25-22(17-21)18-35(31(25)41)26-11-12-27(38)32-29(26)39/h1-10,17,26,28,36-37H,11-16,18H2,(H,32,38,39)
• InChIKey: MAPGLCNJNCPYKM-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 130.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171829177) is 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C(=O)N4CCN(C(c5ccc(O)cc5)c5ccc(O)cc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MAPGLCNJNCPYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O6/c36-23-6-1-19(2-7-23)28(20-3-8-24(37)9-4-20)33-13-15-34(16-14-33)30(40)21-5-10-25-22(17-21)18-35(31(25)41)26-11-12-27(38)32-29(26)39/h1-10,17,26,28,36-37H,11-16,18H2,(H,32,38,39).

What are the key properties of 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 554.60 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[bis(4-hydroxyphenyl)methyl]piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171829177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).