3-[6-[1-[[1-[(2E)-1-methyliminopenta-2,4-dien-2-yl]pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H32N6O3 — CID 142562566

About 3-[6-[1-[[1-[(2E)-1-methyliminopenta-2,4-dien-2-yl]pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[1-[(2E)-1-methyliminopenta-2,4-dien-2-yl]pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 142562566) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[6-[1-[[1-[(2E)-1-methyliminopenta-2,4-dien-2-yl]pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[1-[(2E)-1-methyliminopenta-2,4-dien-2-yl]pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 142562566
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 3-[6-[1-[[1-[(2E)-1-methyliminopenta-2,4-dien-2-yl]pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=C/C=C(\C=N\C)n1cc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
• InChI: InChI=1S/C28H32N6O3/c1-3-4-23(15-29-2)34-17-19(14-30-34)16-32-11-9-20(10-12-32)21-5-6-24-22(13-21)18-33(28(24)37)25-7-8-26(35)31-27(25)36/h3-6,13-15,17,20,25H,1,7-12,16,18H2,2H3,(H,31,35,36)/b23-4+,29-15+
• InChIKey: IGBIGFNXPCDRCP-VGIDOZHYSA-N
• XLogP: 2.75
• TPSA: 99.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[6-[1-[[1-[(2E)-1-methyliminopenta-2,4-dien-2-yl]pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 142562566) is 3-[6-[1-[[1-[(2E)-1-methyliminopenta-2,4-dien-2-yl]pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-[[1-[(2E)-1-methyliminopenta-2,4-dien-2-yl]pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=C/C=C(\C=N\C)n1cc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1.

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

The InChIKey is IGBIGFNXPCDRCP-VGIDOZHYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-3-4-23(15-29-2)34-17-19(14-30-34)16-32-11-9-20(10-12-32)21-5-6-24-22(13-21)18-33(28(24)37)25-7-8-26(35)31-27(25)36/h3-6,13-15,17,20,25H,1,7-12,16,18H2,2H3,(H,31,35,36)/b23-4+,29-15+.

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

3-[6-[1-[[1-[(2E)-1-methyliminopenta-2,4-dien-2-yl]pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 500.60 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[1-[(2E)-1-methyliminopenta-2,4-dien-2-yl]pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 142562566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).