[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate

C30H40N4O4 — CID 13342960

About [1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate

[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate (PubChem CID 13342960) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is [1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate.

Molecular Properties

• Compound Name: [1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate
• PubChem CID: 13342960
• Molecular Formula: C30H40N4O4
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.30
• IUPAC Name: [1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate
• SMILES: CCCCCC/C=C/C(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2C3C=CC(C3)C2C1=O
• InChI: InChI=1S/C30H40N4O4/c1-2-3-4-5-6-7-11-26(35)38-24(20-32-15-17-33(18-16-32)25-10-8-9-14-31-25)21-34-29(36)27-22-12-13-23(19-22)28(27)30(34)37/h7-14,22-24,27-28H,2-6,15-21H2,1H3/b11-7+
• InChIKey: GXCMCJHBITVXNU-YRNVUSSQSA-N
• XLogP: 3.45
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate?

The IUPAC name of [1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate (CID 13342960) is [1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate.

What is the SMILES notation for [1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate?

The canonical SMILES for [1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate is CCCCCC/C=C/C(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2C3C=CC(C3)C2C1=O.

What is the InChIKey of [1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate?

The InChIKey is GXCMCJHBITVXNU-YRNVUSSQSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-2-3-4-5-6-7-11-26(35)38-24(20-32-15-17-33(18-16-32)25-10-8-9-14-31-25)21-34-29(36)27-22-12-13-23(19-22)28(27)30(34)37/h7-14,22-24,27-28H,2-6,15-21H2,1H3/b11-7+.

What are the key properties of [1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate?

[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate has a molecular weight of 520.67 g/mol, XLogP of 3.45, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate is sourced from PubChem (CID 13342960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).