[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate

C30H39N3O4 — CID 54201103

About [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate

[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate (PubChem CID 54201103) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 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-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate
• PubChem CID: 54201103
• Molecular Formula: C30H39N3O4
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.29
• IUPAC Name: [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate
• SMILES: Cc1ccccc1N1CCN(CC(Cn2c(O)c3c(c2O)C2C=CC3C2)OC(=O)C2CCCCC2)CC1
• InChI: InChI=1S/C30H39N3O4/c1-20-7-5-6-10-25(20)32-15-13-31(14-16-32)18-24(37-30(36)21-8-3-2-4-9-21)19-33-28(34)26-22-11-12-23(17-22)27(26)29(33)35/h5-7,10-12,21-24,34-35H,2-4,8-9,13-19H2,1H3
• InChIKey: PPHTVHXLNRHIIR-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 78.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate?

The IUPAC name of [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate (CID 54201103) is [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate.

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-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate?

The canonical SMILES for [1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate is Cc1ccccc1N1CCN(CC(Cn2c(O)c3c(c2O)C2C=CC3C2)OC(=O)C2CCCCC2)CC1.

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-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate?

The InChIKey is PPHTVHXLNRHIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-20-7-5-6-10-25(20)32-15-13-31(14-16-32)18-24(37-30(36)21-8-3-2-4-9-21)19-33-28(34)26-22-11-12-23(17-22)27(26)29(33)35/h5-7,10-12,21-24,34-35H,2-4,8-9,13-19H2,1H3.

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-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate?

[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate has a molecular weight of 505.66 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-methylphenyl)piperazin-1-yl]propan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 54201103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).