3-[6-[[(2R)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H34ClN3O5 — CID 167335517

About 3-[6-[[(2R)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(2R)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167335517) has the molecular formula C30H34ClN3O5 and a molecular weight of 552.07 g/mol. Its IUPAC name is 3-[6-[[(2R)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(2R)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167335517
• Molecular Formula: C30H34ClN3O5
• Molecular Weight: 552.07 g/mol
• Exact Mass: 551.22
• IUPAC Name: 3-[6-[[(2R)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)(Cc1cccc(Cl)c1)C(=O)N1CCCC[C@@H]1COc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C30H34ClN3O5/c1-30(2,16-19-6-5-7-21(31)14-19)29(38)33-13-4-3-8-22(33)18-39-23-9-10-24-20(15-23)17-34(28(24)37)25-11-12-26(35)32-27(25)36/h5-7,9-10,14-15,22,25H,3-4,8,11-13,16-18H2,1-2H3,(H,32,35,36)/t22-,25?/m1/s1
• InChIKey: GBTXFOLUAJCSAC-UFUCKMQHSA-N
• XLogP: 4.13
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.07
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2R)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(2R)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167335517) is 3-[6-[[(2R)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[(2R)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(2R)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(Cc1cccc(Cl)c1)C(=O)N1CCCC[C@@H]1COc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[6-[[(2R)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GBTXFOLUAJCSAC-UFUCKMQHSA-N. The full InChI is InChI=1S/C30H34ClN3O5/c1-30(2,16-19-6-5-7-21(31)14-19)29(38)33-13-4-3-8-22(33)18-39-23-9-10-24-20(15-23)17-34(28(24)37)25-11-12-26(35)32-27(25)36/h5-7,9-10,14-15,22,25H,3-4,8,11-13,16-18H2,1-2H3,(H,32,35,36)/t22-,25?/m1/s1.

What are the key properties of 3-[6-[[(2R)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[(2R)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 552.07 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2R)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167335517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).