4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C22H27N3O3 — CID 54247052

IUPAC4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3ccccc3)CC1)C1C=CC2C1
InChIInChI=1S/C22H27N3O3/c26-18(13-23-8-10-24(11-9-23)17-4-2-1-3-5-17)14-25-21(27)19-15-6-7-16(12-15)20(19)22(25)28/h1-7,15-16,18,26-28H,8-14H2
InChIKeyQTZPRYQXOLUURA-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.22
Rot. Bonds5

About 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54247052) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54247052
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3ccccc3)CC1)C1C=CC2C1
InChIInChI=1S/C22H27N3O3/c26-18(13-23-8-10-24(11-9-23)17-4-2-1-3-5-17)14-25-21(27)19-15-6-7-16(12-15)20(19)22(25)28/h1-7,15-16,18,26-28H,8-14H2
InChIKeyQTZPRYQXOLUURA-UHFFFAOYSA-N
XLogP2.22
TPSA72.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54247052) is 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1CC(O)CN1CCN(c3ccccc3)CC1)C1C=CC2C1.
What is the InChIKey of 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is QTZPRYQXOLUURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-18(13-23-8-10-24(11-9-23)17-4-2-1-3-5-17)14-25-21(27)19-15-6-7-16(12-15)20(19)22(25)28/h1-7,15-16,18,26-28H,8-14H2.
What are the key properties of 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 381.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54247052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).