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

C30H33N5O3 — CID 155710475

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

3-[6-[[1-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155710475) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 3-[6-[[1-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155710475
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: 3-[6-[[1-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(CC7CCC7)CC6)c5)ccc2c34)C(=O)N1
• InChI: InChI=1S/C30H33N5O3/c36-27-10-9-26(29(37)32-27)35-25-8-7-21(23-5-2-6-24(28(23)25)30(35)38)15-20-16-31-34(18-20)22-11-13-33(14-12-22)17-19-3-1-4-19/h2,5-8,16,18-19,22,26H,1,3-4,9-15,17H2,(H,32,36,37)
• InChIKey: FRAGMBLCKMXEPZ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.83
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-(cyclobutylmethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155710475) is 3-[6-[[1-[1-(cyclobutylmethyl)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-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[1-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(CC7CCC7)CC6)c5)ccc2c34)C(=O)N1.

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

The InChIKey is FRAGMBLCKMXEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c36-27-10-9-26(29(37)32-27)35-25-8-7-21(23-5-2-6-24(28(23)25)30(35)38)15-20-16-31-34(18-20)22-11-13-33(14-12-22)17-19-3-1-4-19/h2,5-8,16,18-19,22,26H,1,3-4,9-15,17H2,(H,32,36,37).

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

3-[6-[[1-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 511.63 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155710475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).