3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H28N4O4 — CID 177241429

IUPAC3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cc(C5CCN(Cc6ccccc6)CC5)no4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H28N4O4/c33-26-9-8-24(27(34)29-26)32-17-21-14-20(6-7-22(21)28(32)35)25-15-23(30-36-25)19-10-12-31(13-11-19)16-18-4-2-1-3-5-18/h1-7,14-15,19,24H,8-13,16-17H2,(H,29,33,34)
InChIKeyQBUWXKHSTZXPPR-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.48
Rot. Bonds5

About 3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177241429) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177241429
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cc(C5CCN(Cc6ccccc6)CC5)no4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H28N4O4/c33-26-9-8-24(27(34)29-26)32-17-21-14-20(6-7-22(21)28(32)35)25-15-23(30-36-25)19-10-12-31(13-11-19)16-18-4-2-1-3-5-18/h1-7,14-15,19,24H,8-13,16-17H2,(H,29,33,34)
InChIKeyQBUWXKHSTZXPPR-UHFFFAOYSA-N
XLogP3.48
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[6-[(4S)-1-benzylazepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577798
3-[5-fluoro-3-oxo-6-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311627
3-[6-[1-benzyl-5-(trifluoromethyl)pyrazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723762
3-[6-(7-benzyl-2,7-diazaspiro[3.5]nonan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309751
3-[6-(5-benzyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174263331
3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829390
3-[6-[(2S,4S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155660789
3-[3-oxo-6-[[4-[[4-(1H-pyrrol-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170784300
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-[4-[(4-hydroxypiperidin-1-yl)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206080
3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075864
3-[6-[3-[5-(difluoromethyl)-2-pyridinyl]-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241369

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177241429) is 3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cc(C5CCN(Cc6ccccc6)CC5)no4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QBUWXKHSTZXPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c33-26-9-8-24(27(34)29-26)32-17-21-14-20(6-7-22(21)28(32)35)25-15-23(30-36-25)19-10-12-31(13-11-19)16-18-4-2-1-3-5-18/h1-7,14-15,19,24H,8-13,16-17H2,(H,29,33,34).
What are the key properties of 3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 484.56 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(1-benzylpiperidin-4-yl)-1,2-oxazol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177241429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).