3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C29H32N6O4 — CID 156512034

About 3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156512034) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156512034
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: 3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC[C@@H]4CCCCN4Cc4ccccc4Cn4cncn4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H32N6O4/c36-27-11-10-26(28(37)32-27)35-16-22-13-24(8-9-25(22)29(35)38)39-17-23-7-3-4-12-33(23)14-20-5-1-2-6-21(20)15-34-19-30-18-31-34/h1-2,5-6,8-9,13,18-19,23,26H,3-4,7,10-12,14-17H2,(H,32,36,37)/t23-,26?/m0/s1
• InChIKey: LSZDASRNKBCGTE-ZZHFZYNASA-N
• XLogP: 2.52
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156512034) is 3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC[C@@H]4CCCCN4Cc4ccccc4Cn4cncn4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LSZDASRNKBCGTE-ZZHFZYNASA-N. The full InChI is InChI=1S/C29H32N6O4/c36-27-11-10-26(28(37)32-27)35-16-22-13-24(8-9-25(22)29(35)38)39-17-23-7-3-4-12-33(23)14-20-5-1-2-6-21(20)15-34-19-30-18-31-34/h1-2,5-6,8-9,13,18-19,23,26H,3-4,7,10-12,14-17H2,(H,32,36,37)/t23-,26?/m0/s1.

What are the key properties of 3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 528.61 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[[(2S)-1-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156512034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).