3-[6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C31H33N5O4 — CID 155194648

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

3-[6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155194648) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is 3-[6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155194648
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: 3-[6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC1(C(=O)N2CCC(c3ccn(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)n3)CC2)CCC1
• InChI: InChI=1S/C31H33N5O4/c1-31(13-3-14-31)30(40)34-15-10-19(11-16-34)23-12-17-35(33-23)18-20-6-7-24-27-21(20)4-2-5-22(27)29(39)36(24)25-8-9-26(37)32-28(25)38/h2,4-7,12,17,19,25H,3,8-11,13-16,18H2,1H3,(H,32,37,38)
• InChIKey: SILVIRKFKXTYMC-UHFFFAOYSA-N
• XLogP: 3.75
• 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	539.64
LogP ≤ 5	3.75
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-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155194648) is 3-[6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(C(=O)N2CCC(c3ccn(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)n3)CC2)CCC1.

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

The InChIKey is SILVIRKFKXTYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-31(13-3-14-31)30(40)34-15-10-19(11-16-34)23-12-17-35(33-23)18-20-6-7-24-27-21(20)4-2-5-22(27)29(39)36(24)25-8-9-26(37)32-28(25)38/h2,4-7,12,17,19,25H,3,8-11,13-16,18H2,1H3,(H,32,37,38).

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

3-[6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 539.64 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155194648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).