3-[6-[[1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H33N5O4 — CID 156500759

About 3-[6-[[1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156500759) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 3-[6-[[1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156500759
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: 3-[6-[[1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cccc(-c2[nH]ncc2CN2CCCCC2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C30H33N5O4/c1-19-5-4-6-20(13-19)28-22(15-31-33-28)16-34-12-3-2-7-23(34)18-39-24-8-9-25-21(14-24)17-35(30(25)38)26-10-11-27(36)32-29(26)37/h4-6,8-9,13-15,23,26H,2-3,7,10-12,16-18H2,1H3,(H,31,33)(H,32,36,37)
• InChIKey: NZFOLDYPLUIRHL-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156500759) is 3-[6-[[1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cccc(-c2[nH]ncc2CN2CCCCC2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c1.

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

The InChIKey is NZFOLDYPLUIRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-19-5-4-6-20(13-19)28-22(15-31-33-28)16-34-12-3-2-7-23(34)18-39-24-8-9-25-21(14-24)17-35(30(25)38)26-10-11-27(36)32-29(26)37/h4-6,8-9,13-15,23,26H,2-3,7,10-12,16-18H2,1H3,(H,31,33)(H,32,36,37).

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

3-[6-[[1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 527.63 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156500759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).