3-[6-[[(2S)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H31N5O5 — CID 156501034

About 3-[6-[[(2S)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(2S)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156501034) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is 3-[6-[[(2S)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(2S)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156501034
• Molecular Formula: C30H31N5O5
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.23
• IUPAC Name: 3-[6-[[(2S)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1c(-c2ccccc2)n[nH]c1C(=O)N1CCCC[C@H]1COc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C30H31N5O5/c1-18-26(19-7-3-2-4-8-19)32-33-27(18)30(39)34-14-6-5-9-21(34)17-40-22-10-11-23-20(15-22)16-35(29(23)38)24-12-13-25(36)31-28(24)37/h2-4,7-8,10-11,15,21,24H,5-6,9,12-14,16-17H2,1H3,(H,32,33)(H,31,36,37)/t21-,24?/m0/s1
• InChIKey: XAJFESAKNSZVNY-XEGCMXMBSA-N
• XLogP: 3.22
• TPSA: 124.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	3.22
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-[[(2S)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(2S)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156501034) is 3-[6-[[(2S)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[(2S)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1c(-c2ccccc2)n[nH]c1C(=O)N1CCCC[C@H]1COc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

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

The InChIKey is XAJFESAKNSZVNY-XEGCMXMBSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-18-26(19-7-3-2-4-8-19)32-33-27(18)30(39)34-14-6-5-9-21(34)17-40-22-10-11-23-20(15-22)16-35(29(23)38)24-12-13-25(36)31-28(24)37/h2-4,7-8,10-11,15,21,24H,5-6,9,12-14,16-17H2,1H3,(H,32,33)(H,31,36,37)/t21-,24?/m0/s1.

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

3-[6-[[(2S)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 541.61 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2S)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156501034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).