[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] 3-phenylpropanoate

C30H34N4O4 — CID 54040409

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] 3-phenylpropanoate

[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] 3-phenylpropanoate (PubChem CID 54040409) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 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] 3-phenylpropanoate.

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] 3-phenylpropanoate
• PubChem CID: 54040409
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• 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] 3-phenylpropanoate
• SMILES: O=C(CCc1ccccc1)OC(CN1CCN(c2ccccn2)CC1)Cn1c(O)c2c(c1O)C1C=CC2C1
• InChI: InChI=1S/C30H34N4O4/c35-26(12-9-21-6-2-1-3-7-21)38-24(19-32-14-16-33(17-15-32)25-8-4-5-13-31-25)20-34-29(36)27-22-10-11-23(18-22)28(27)30(34)37/h1-8,10-11,13,22-24,36-37H,9,12,14-20H2
• InChIKey: LLXKMJAVXQMCRZ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 91.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-pyridin-2-ylpiperazin-1-yl)propan-2-yl] 3-phenylpropanoate?

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] 3-phenylpropanoate (CID 54040409) 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] 3-phenylpropanoate.

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] 3-phenylpropanoate?

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] 3-phenylpropanoate is O=C(CCc1ccccc1)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] 3-phenylpropanoate?

The InChIKey is LLXKMJAVXQMCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c35-26(12-9-21-6-2-1-3-7-21)38-24(19-32-14-16-33(17-15-32)25-8-4-5-13-31-25)20-34-29(36)27-22-10-11-23(18-22)28(27)30(34)37/h1-8,10-11,13,22-24,36-37H,9,12,14-20H2.

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] 3-phenylpropanoate?

[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] 3-phenylpropanoate has a molecular weight of 514.63 g/mol, XLogP of 3.80, 9 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] 3-phenylpropanoate is sourced from PubChem (CID 54040409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).