3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C32H33N5O5 — CID 155208160

About 3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155208160) has the molecular formula C32H33N5O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is 3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155208160
• Molecular Formula: C32H33N5O5
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.25
• IUPAC Name: 3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)C23CC(CO2)C3)CC1
• InChI: InChI=1S/C32H33N5O5/c1-31(9-11-35(12-10-31)30(41)32-14-20(15-32)18-42-32)36-17-19(16-33-36)13-21-5-6-24-27-22(21)3-2-4-23(27)29(40)37(24)25-7-8-26(38)34-28(25)39/h2-6,16-17,20,25H,7-15,18H2,1H3,(H,34,38,39)
• InChIKey: OWIDKUFTKKRIDT-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155208160) is 3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-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-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)C23CC(CO2)C3)CC1.

What is the InChIKey of 3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is OWIDKUFTKKRIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O5/c1-31(9-11-35(12-10-31)30(41)32-14-20(15-32)18-42-32)36-17-19(16-33-36)13-21-5-6-24-27-22(21)3-2-4-23(27)29(40)37(24)25-7-8-26(38)34-28(25)39/h2-6,16-17,20,25H,7-15,18H2,1H3,(H,34,38,39).

What are the key properties of 3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 567.65 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[4-methyl-1-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155208160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).