[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate

C35H52N4O4 — CID 54535162

About [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate

[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate (PubChem CID 54535162) has the molecular formula C35H52N4O4 and a molecular weight of 592.83 g/mol. Its IUPAC name is [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate
• PubChem CID: 54535162
• Molecular Formula: C35H52N4O4
• Molecular Weight: 592.83 g/mol
• Exact Mass: 592.40
• IUPAC Name: [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)Cn1c(O)c2c(c1O)C1C=CC2C1
• InChI: InChI=1S/C35H52N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-31(40)43-29(25-37-20-22-38(23-21-37)30-15-13-14-19-36-30)26-39-34(41)32-27-17-18-28(24-27)33(32)35(39)42/h13-15,17-19,27-29,41-42H,2-12,16,20-26H2,1H3
• InChIKey: YZGJFEMCTLPLBQ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 91.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.83
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate?

The IUPAC name of [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate (CID 54535162) is [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate.

What is the SMILES notation for [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate?

The canonical SMILES for [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)Cn1c(O)c2c(c1O)C1C=CC2C1.

What is the InChIKey of [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate?

The InChIKey is YZGJFEMCTLPLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-31(40)43-29(25-37-20-22-38(23-21-37)30-15-13-14-19-36-30)26-39-34(41)32-27-17-18-28(24-27)33(32)35(39)42/h13-15,17-19,27-29,41-42H,2-12,16,20-26H2,1H3.

What are the key properties of [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate?

[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate has a molecular weight of 592.83 g/mol, XLogP of 6.87, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate is sourced from PubChem (CID 54535162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).