3-[6-[[1-[1-(3-azabicyclo[3.1.1]heptane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C32H34N6O4 — CID 155194301

About 3-[6-[[1-[1-(3-azabicyclo[3.1.1]heptane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[[1-[1-(3-azabicyclo[3.1.1]heptane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155194301) has the molecular formula C32H34N6O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is 3-[6-[[1-[1-(3-azabicyclo[3.1.1]heptane-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-[1-(3-azabicyclo[3.1.1]heptane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155194301
• Molecular Formula: C32H34N6O4
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.26
• IUPAC Name: 3-[6-[[1-[1-(3-azabicyclo[3.1.1]heptane-1-carbonyl)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(C(=O)C78CNCC(C7)C8)CC6)c5)ccc2c34)C(=O)N1
• InChI: InChI=1S/C32H34N6O4/c39-27-7-6-26(29(40)35-27)38-25-5-4-21(23-2-1-3-24(28(23)25)30(38)41)12-19-16-34-37(17-19)22-8-10-36(11-9-22)31(42)32-13-20(14-32)15-33-18-32/h1-5,16-17,20,22,26,33H,6-15,18H2,(H,35,39,40)
• InChIKey: MWPQSBLHSDSMJH-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
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-[1-(3-azabicyclo[3.1.1]heptane-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-[1-(3-azabicyclo[3.1.1]heptane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155194301) is 3-[6-[[1-[1-(3-azabicyclo[3.1.1]heptane-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-[1-(3-azabicyclo[3.1.1]heptane-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-[1-(3-azabicyclo[3.1.1]heptane-1-carbonyl)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(C(=O)C78CNCC(C7)C8)CC6)c5)ccc2c34)C(=O)N1.

What is the InChIKey of 3-[6-[[1-[1-(3-azabicyclo[3.1.1]heptane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is MWPQSBLHSDSMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4/c39-27-7-6-26(29(40)35-27)38-25-5-4-21(23-2-1-3-24(28(23)25)30(38)41)12-19-16-34-37(17-19)22-8-10-36(11-9-22)31(42)32-13-20(14-32)15-33-18-32/h1-5,16-17,20,22,26,33H,6-15,18H2,(H,35,39,40).

What are the key properties of 3-[6-[[1-[1-(3-azabicyclo[3.1.1]heptane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

3-[6-[[1-[1-(3-azabicyclo[3.1.1]heptane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 566.66 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[1-(3-azabicyclo[3.1.1]heptane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155194301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).