3-[6-[[(2S)-1-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]-hydroxymethyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H33FN4O5 — CID 156512230

About 3-[6-[[(2S)-1-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]-hydroxymethyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(2S)-1-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]-hydroxymethyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156512230) has the molecular formula C28H33FN4O5 and a molecular weight of 524.59 g/mol. Its IUPAC name is 3-[6-[[(2S)-1-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]-hydroxymethyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(2S)-1-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]-hydroxymethyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156512230
• Molecular Formula: C28H33FN4O5
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: 3-[6-[[(2S)-1-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]-hydroxymethyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)(F)c1cc(C(O)N2CCCC[C@H]2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)ccn1
• InChI: InChI=1S/C28H33FN4O5/c1-28(2,29)23-14-17(10-11-30-23)26(36)32-12-4-3-5-19(32)16-38-20-6-7-21-18(13-20)15-33(27(21)37)22-8-9-24(34)31-25(22)35/h6-7,10-11,13-14,19,22,26,36H,3-5,8-9,12,15-16H2,1-2H3,(H,31,34,35)/t19-,22?,26?/m0/s1
• InChIKey: ZTHKURSQCOGFPQ-SFCRKBEJSA-N
• XLogP: 2.97
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2S)-1-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]-hydroxymethyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(2S)-1-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]-hydroxymethyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156512230) is 3-[6-[[(2S)-1-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]-hydroxymethyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[(2S)-1-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]-hydroxymethyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(2S)-1-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]-hydroxymethyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(F)c1cc(C(O)N2CCCC[C@H]2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)ccn1.

What is the InChIKey of 3-[6-[[(2S)-1-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]-hydroxymethyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZTHKURSQCOGFPQ-SFCRKBEJSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-28(2,29)23-14-17(10-11-30-23)26(36)32-12-4-3-5-19(32)16-38-20-6-7-21-18(13-20)15-33(27(21)37)22-8-9-24(34)31-25(22)35/h6-7,10-11,13-14,19,22,26,36H,3-5,8-9,12,15-16H2,1-2H3,(H,31,34,35)/t19-,22?,26?/m0/s1.

What are the key properties of 3-[6-[[(2S)-1-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]-hydroxymethyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[(2S)-1-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]-hydroxymethyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 524.59 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2S)-1-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]-hydroxymethyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156512230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).