2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide

C31H34N6O2 — CID 176988111

About 2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide

2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide (PubChem CID 176988111) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide.

Molecular Properties

• Compound Name: 2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide
• PubChem CID: 176988111
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide
• SMILES: C=CCCC(C(=O)NC)N1C(=O)c2cccc3c(C4CCN(c5cc6ncc(CC)cn6n5)CC4)ccc1c23
• InChI: InChI=1S/C31H34N6O2/c1-4-6-10-26(30(38)32-3)37-25-12-11-22(23-8-7-9-24(29(23)25)31(37)39)21-13-15-35(16-14-21)28-17-27-33-18-20(5-2)19-36(27)34-28/h4,7-9,11-12,17-19,21,26H,1,5-6,10,13-16H2,2-3H3,(H,32,38)
• InChIKey: QNNXVJHYWZMYNI-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 82.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide?

The IUPAC name of 2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide (CID 176988111) is 2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide.

What is the SMILES notation for 2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide?

The canonical SMILES for 2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide is C=CCCC(C(=O)NC)N1C(=O)c2cccc3c(C4CCN(c5cc6ncc(CC)cn6n5)CC4)ccc1c23.

What is the InChIKey of 2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide?

The InChIKey is QNNXVJHYWZMYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-4-6-10-26(30(38)32-3)37-25-12-11-22(23-8-7-9-24(29(23)25)31(37)39)21-13-15-35(16-14-21)28-17-27-33-18-20(5-2)19-36(27)34-28/h4,7-9,11-12,17-19,21,26H,1,5-6,10,13-16H2,2-3H3,(H,32,38).

What are the key properties of 2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide?

2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide has a molecular weight of 522.65 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-(6-ethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-4-yl]-2-oxobenzo[cd]indol-1-yl]-N-methylhex-5-enamide is sourced from PubChem (CID 176988111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).