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

C27H25N3O4 — CID 166819470

IUPAC3-[3-oxo-6-[(3-phenylmethoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCc4cccc(OCc5ccccc5)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H25N3O4/c31-25-12-11-24(26(32)29-25)30-16-20-14-21(9-10-23(20)27(30)33)28-15-19-7-4-8-22(13-19)34-17-18-5-2-1-3-6-18/h1-10,13-14,24,28H,11-12,15-17H2,(H,29,31,32)
InChIKeyJGBMVFWFWUPLDL-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.64
Rot. Bonds7

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

3-[3-oxo-6-[(3-phenylmethoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166819470) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-[3-oxo-6-[(3-phenylmethoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[(3-phenylmethoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166819470
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name3-[3-oxo-6-[(3-phenylmethoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCc4cccc(OCc5ccccc5)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H25N3O4/c31-25-12-11-24(26(32)29-25)30-16-20-14-21(9-10-23(20)27(30)33)28-15-19-7-4-8-22(13-19)34-17-18-5-2-1-3-6-18/h1-10,13-14,24,28H,11-12,15-17H2,(H,29,31,32)
InChIKeyJGBMVFWFWUPLDL-UHFFFAOYSA-N
XLogP3.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.64
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-phenylmethoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[(3-phenylmethoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166819470) is 3-[3-oxo-6-[(3-phenylmethoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[(3-phenylmethoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[(3-phenylmethoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(NCc4cccc(OCc5ccccc5)c4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[(3-phenylmethoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JGBMVFWFWUPLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c31-25-12-11-24(26(32)29-25)30-16-20-14-21(9-10-23(20)27(30)33)28-15-19-7-4-8-22(13-19)34-17-18-5-2-1-3-6-18/h1-10,13-14,24,28H,11-12,15-17H2,(H,29,31,32).
What are the key properties of 3-[3-oxo-6-[(3-phenylmethoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[(3-phenylmethoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 455.51 g/mol, XLogP of 3.64, 7 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-phenylmethoxyphenyl)methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166819470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).