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

C30H31N5O6S — CID 155194942

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

3-[6-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]sulfonyl-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155194942) has the molecular formula C30H31N5O6S and a molecular weight of 589.67 g/mol. Its IUPAC name is 3-[6-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]sulfonyl-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]sulfonyl-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155194942
• Molecular Formula: C30H31N5O6S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.20
• IUPAC Name: 3-[6-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]sulfonyl-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC1(C(=O)N2CCC(n3cc(S(=O)(=O)c4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CCC1
• InChI: InChI=1S/C30H31N5O6S/c1-30(12-3-13-30)29(39)33-14-10-18(11-15-33)34-17-19(16-31-34)42(40,41)24-8-6-22-26-20(24)4-2-5-21(26)28(38)35(22)23-7-9-25(36)32-27(23)37/h2,4-6,8,16-18,23H,3,7,9-15H2,1H3,(H,32,36,37)
• InChIKey: QOZNKRQTQIXBKY-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 138.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]sulfonyl-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]sulfonyl-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155194942) is 3-[6-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]sulfonyl-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]sulfonyl-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(C(=O)N2CCC(n3cc(S(=O)(=O)c4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CCC1.

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

The InChIKey is QOZNKRQTQIXBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6S/c1-30(12-3-13-30)29(39)33-14-10-18(11-15-33)34-17-19(16-31-34)42(40,41)24-8-6-22-26-20(24)4-2-5-21(26)28(38)35(22)23-7-9-25(36)32-27(23)37/h2,4-6,8,16-18,23H,3,7,9-15H2,1H3,(H,32,36,37).

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

3-[6-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]sulfonyl-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 589.67 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]sulfonyl-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155194942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).