12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride

C28H40ClN3O3 — CID 11670583

About 12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride

12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride (PubChem CID 11670583) has the molecular formula C28H40ClN3O3 and a molecular weight of 502.10 g/mol. Its IUPAC name is 12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride.

Molecular Properties

• Compound Name: 12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride
• PubChem CID: 11670583
• Molecular Formula: C28H40ClN3O3
• Molecular Weight: 502.10 g/mol
• Exact Mass: 501.28
• IUPAC Name: 12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride
• SMILES: CC(C)Oc1ccccc1N1CCN(CCCN2C(=O)C34CC=CCC3(CCCC4)C2=O)CC1.Cl
• InChI: InChI=1S/C28H39N3O3.ClH/c1-22(2)34-24-11-4-3-10-23(24)30-20-18-29(19-21-30)16-9-17-31-25(32)27-12-5-6-13-28(27,26(31)33)15-8-7-14-27;/h3-6,10-11,22H,7-9,12-21H2,1-2H3;1H
• InChIKey: HGRFOJFUNXBQBA-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.10
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride?

The IUPAC name of 12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride (CID 11670583) is 12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride.

What is the SMILES notation for 12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride?

The canonical SMILES for 12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride is CC(C)Oc1ccccc1N1CCN(CCCN2C(=O)C34CC=CCC3(CCCC4)C2=O)CC1.Cl.

What is the InChIKey of 12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride?

The InChIKey is HGRFOJFUNXBQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3.ClH/c1-22(2)34-24-11-4-3-10-23(24)30-20-18-29(19-21-30)16-9-17-31-25(32)27-12-5-6-13-28(27,26(31)33)15-8-7-14-27;/h3-6,10-11,22H,7-9,12-21H2,1-2H3;1H.

What are the key properties of 12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride?

12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride has a molecular weight of 502.10 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-12-azatricyclo[4.4.3.01,6]tridec-3-ene-11,13-dione;hydrochloride is sourced from PubChem (CID 11670583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).