3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione

C26H23N3O4 — CID 166819472

IUPAC3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCc4cccc(Oc5ccccc5)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H23N3O4/c30-24-12-11-23(25(31)28-24)29-16-18-14-19(9-10-22(18)26(29)32)27-15-17-5-4-8-21(13-17)33-20-6-2-1-3-7-20/h1-10,13-14,23,27H,11-12,15-16H2,(H,28,30,31)
InChIKeySQVKSOFCTXVICM-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.85
Rot. Bonds6

About 3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166819472) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166819472
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCc4cccc(Oc5ccccc5)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H23N3O4/c30-24-12-11-23(25(31)28-24)29-16-18-14-19(9-10-22(18)26(29)32)27-15-17-5-4-8-21(13-17)33-20-6-2-1-3-7-20/h1-10,13-14,23,27H,11-12,15-16H2,(H,28,30,31)
InChIKeySQVKSOFCTXVICM-UHFFFAOYSA-N
XLogP3.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166819472) is 3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(NCc4cccc(Oc5ccccc5)c4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SQVKSOFCTXVICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c30-24-12-11-23(25(31)28-24)29-16-18-14-19(9-10-22(18)26(29)32)27-15-17-5-4-8-21(13-17)33-20-6-2-1-3-7-20/h1-10,13-14,23,27H,11-12,15-16H2,(H,28,30,31).
What are the key properties of 3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 441.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[(3-phenoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166819472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).