1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H29N3O4 — CID 175769730

About 1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175769730) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175769730
• Molecular Formula: C22H29N3O4
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.22
• IUPAC Name: 1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC(Oc1ccc2c(c1)CN(N1C(=O)CCCC1=O)C2=O)[C@@H]1CCCN1CC
• InChI: InChI=1S/C22H29N3O4/c1-3-19(18-7-6-12-23(18)4-2)29-16-10-11-17-15(13-16)14-24(22(17)28)25-20(26)8-5-9-21(25)27/h10-11,13,18-19H,3-9,12,14H2,1-2H3/t18-,19?/m0/s1
• InChIKey: RWSODYZBPGRCSM-OYKVQYDMSA-N
• XLogP: 2.74
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
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 1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175769730) is 1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(Oc1ccc2c(c1)CN(N1C(=O)CCCC1=O)C2=O)[C@@H]1CCCN1CC.

What is the InChIKey of 1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RWSODYZBPGRCSM-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-19(18-7-6-12-23(18)4-2)29-16-10-11-17-15(13-16)14-24(22(17)28)25-20(26)8-5-9-21(25)27/h10-11,13,18-19H,3-9,12,14H2,1-2H3/t18-,19?/m0/s1.

What are the key properties of 1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 399.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[(2S)-1-ethylpyrrolidin-2-yl]propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175769730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).