3-[6-[[1-[1-(2-fluoro-2-methylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C30H32FN5O4 — CID 155207479

About 3-[6-[[1-[1-(2-fluoro-2-methylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[[1-[1-(2-fluoro-2-methylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155207479) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is 3-[6-[[1-[1-(2-fluoro-2-methylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[1-(2-fluoro-2-methylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155207479
• Molecular Formula: C30H32FN5O4
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.24
• IUPAC Name: 3-[6-[[1-[1-(2-fluoro-2-methylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC(C)(F)C(=O)N1CCC(C)(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1
• InChI: InChI=1S/C30H32FN5O4/c1-29(2,31)28(40)34-13-11-30(3,12-14-34)35-17-18(16-32-35)15-19-7-8-22-25-20(19)5-4-6-21(25)27(39)36(22)23-9-10-24(37)33-26(23)38/h4-8,16-17,23H,9-15H2,1-3H3,(H,33,37,38)
• InChIKey: HBJVLTGQSYRKPG-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
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-[1-(2-fluoro-2-methylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[1-(2-fluoro-2-methylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155207479) is 3-[6-[[1-[1-(2-fluoro-2-methylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[1-[1-(2-fluoro-2-methylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[1-[1-(2-fluoro-2-methylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC(C)(F)C(=O)N1CCC(C)(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.

What is the InChIKey of 3-[6-[[1-[1-(2-fluoro-2-methylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is HBJVLTGQSYRKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-29(2,31)28(40)34-13-11-30(3,12-14-34)35-17-18(16-32-35)15-19-7-8-22-25-20(19)5-4-6-21(25)27(39)36(22)23-9-10-24(37)33-26(23)38/h4-8,16-17,23H,9-15H2,1-3H3,(H,33,37,38).

What are the key properties of 3-[6-[[1-[1-(2-fluoro-2-methylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

3-[6-[[1-[1-(2-fluoro-2-methylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 545.62 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[1-(2-fluoro-2-methylpropanoyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155207479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).