4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C22H26ClN3O3 — CID 54113220

IUPAC4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3cccc(Cl)c3)CC1)C1C=CC2C1
InChIInChI=1S/C22H26ClN3O3/c23-16-2-1-3-17(11-16)25-8-6-24(7-9-25)12-18(27)13-26-21(28)19-14-4-5-15(10-14)20(19)22(26)29/h1-5,11,14-15,18,27-29H,6-10,12-13H2
InChIKeyNINWUZOCOMBAAQ-UHFFFAOYSA-N
MW415.92 g/mol
LogP2.88
Rot. Bonds5

About 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54113220) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID54113220
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3cccc(Cl)c3)CC1)C1C=CC2C1
InChIInChI=1S/C22H26ClN3O3/c23-16-2-1-3-17(11-16)25-8-6-24(7-9-25)12-18(27)13-26-21(28)19-14-4-5-15(10-14)20(19)22(26)29/h1-5,11,14-15,18,27-29H,6-10,12-13H2
InChIKeyNINWUZOCOMBAAQ-UHFFFAOYSA-N
XLogP2.88
TPSA72.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 52.88
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-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54113220) is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1CC(O)CN1CCN(c3cccc(Cl)c3)CC1)C1C=CC2C1.
What is the InChIKey of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is NINWUZOCOMBAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c23-16-2-1-3-17(11-16)25-8-6-24(7-9-25)12-18(27)13-26-21(28)19-14-4-5-15(10-14)20(19)22(26)29/h1-5,11,14-15,18,27-29H,6-10,12-13H2.
What are the key properties of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 415.92 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54113220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).