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

C27H35N5O4 — CID 156501011

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

3-[6-[[(2S)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156501011) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[6-[[(2S)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(2S)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156501011
• Molecular Formula: C27H35N5O4
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.27
• IUPAC Name: 3-[6-[[(2S)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)Cn1cc(CN2CCCC[C@H]2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cn1
• InChI: InChI=1S/C27H35N5O4/c1-18(2)13-31-15-19(12-28-31)14-30-10-4-3-5-21(30)17-36-22-6-7-23-20(11-22)16-32(27(23)35)24-8-9-25(33)29-26(24)34/h6-7,11-12,15,18,21,24H,3-5,8-10,13-14,16-17H2,1-2H3,(H,29,33,34)/t21-,24?/m0/s1
• InChIKey: YMTGQFWTCOLNEK-XEGCMXMBSA-N
• XLogP: 2.73
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
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-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(2S)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156501011) is 3-[6-[[(2S)-1-[[1-(2-methylpropyl)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-[[(2S)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(2S)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)Cn1cc(CN2CCCC[C@H]2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cn1.

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

The InChIKey is YMTGQFWTCOLNEK-XEGCMXMBSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-18(2)13-31-15-19(12-28-31)14-30-10-4-3-5-21(30)17-36-22-6-7-23-20(11-22)16-32(27(23)35)24-8-9-25(33)29-26(24)34/h6-7,11-12,15,18,21,24H,3-5,8-10,13-14,16-17H2,1-2H3,(H,29,33,34)/t21-,24?/m0/s1.

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

3-[6-[[(2S)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 493.61 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2S)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156501011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).