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

C32H35N5O4 — CID 155194646

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

3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]ethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155194646) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]ethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]ethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155194646
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]ethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC(c1cnn(C2CCN(C(=O)C3(C)CCC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
• InChI: InChI=1S/C32H35N5O4/c1-19(20-17-33-36(18-20)21-11-15-35(16-12-21)31(41)32(2)13-4-14-32)22-7-8-25-28-23(22)5-3-6-24(28)30(40)37(25)26-9-10-27(38)34-29(26)39/h3,5-8,17-19,21,26H,4,9-16H2,1-2H3,(H,34,38,39)
• InChIKey: PEWUHQMFZCXSLX-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.31
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-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]ethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]ethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155194646) is 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]ethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]ethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC(c1cnn(C2CCN(C(=O)C3(C)CCC3)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O.

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

The InChIKey is PEWUHQMFZCXSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-19(20-17-33-36(18-20)21-11-15-35(16-12-21)31(41)32(2)13-4-14-32)22-7-8-25-28-23(22)5-3-6-24(28)30(40)37(25)26-9-10-27(38)34-29(26)39/h3,5-8,17-19,21,26H,4,9-16H2,1-2H3,(H,34,38,39).

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

3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]ethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 553.66 g/mol, XLogP of 4.31, 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-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]ethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155194646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).