3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H33FN4O3 — CID 169310056

About 3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310056) has the molecular formula C31H33FN4O3 and a molecular weight of 528.63 g/mol. Its IUPAC name is 3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310056
• Molecular Formula: C31H33FN4O3
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.25
• IUPAC Name: 3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN(C)c1ccc2cc(CN3CCC(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ccc2c1
• InChI: InChI=1S/C31H33FN4O3/c1-34(2)24-6-5-21-13-19(3-4-22(21)14-24)17-35-11-9-20(10-12-35)25-15-23-18-36(31(39)26(23)16-27(25)32)28-7-8-29(37)33-30(28)38/h3-6,13-16,20,28H,7-12,17-18H2,1-2H3,(H,33,37,38)
• InChIKey: ZZDLSKDWQSFOAL-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.19
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-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310056) is 3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(C)c1ccc2cc(CN3CCC(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)ccc2c1.

What is the InChIKey of 3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZZDLSKDWQSFOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-34(2)24-6-5-21-13-19(3-4-22(21)14-24)17-35-11-9-20(10-12-35)25-15-23-18-36(31(39)26(23)16-27(25)32)28-7-8-29(37)33-30(28)38/h3-6,13-16,20,28H,7-12,17-18H2,1-2H3,(H,33,37,38).

What are the key properties of 3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 528.63 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).