2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol

C26H34FN3O4 — CID 90843825

IUPAC2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3cc(F)ccc3OC3CCCC3)CC1)CC=CC2
InChIInChI=1S/C26H34FN3O4/c27-18-9-10-24(34-20-5-1-2-6-20)23(15-18)29-13-11-28(12-14-29)16-19(31)17-30-25(32)21-7-3-4-8-22(21)26(30)33/h3-4,9-10,15,19-20,31-33H,1-2,5-8,11-14,16-17H2
InChIKeyLBOJOCJCCIFCKZ-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.20
Rot. Bonds7

About 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol

2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 90843825) has the molecular formula C26H34FN3O4 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID90843825
Molecular FormulaC26H34FN3O4
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC Name2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3cc(F)ccc3OC3CCCC3)CC1)CC=CC2
InChIInChI=1S/C26H34FN3O4/c27-18-9-10-24(34-20-5-1-2-6-20)23(15-18)29-13-11-28(12-14-29)16-19(31)17-30-25(32)21-7-3-4-8-22(21)26(30)33/h3-4,9-10,15,19-20,31-33H,1-2,5-8,11-14,16-17H2
InChIKeyLBOJOCJCCIFCKZ-UHFFFAOYSA-N
XLogP3.20
TPSA81.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-{2-(4-Fluoro-phenyl)-5-[4-(2-methoxy-phenyl)-piperazin-1-ylmethyl]-pyrrol-1-yl}-ethanol
CID 14198553
1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]pyrrole-2,5-diol
CID 53781153
2-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91051361
2-[4-[4-(4-Fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54260256
[6-Fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
CID 90687960
1-[3-[4-(3-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90692423
3-[Cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90694357
1-[3-[4-(5-Fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90695681
1-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
CID 90696305
3-(Cyclopropylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90715106
3-(Cyclobutylamino)-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90724070
1-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
CID 90728608

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol (CID 90843825) is 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1CC(O)CN1CCN(c3cc(F)ccc3OC3CCCC3)CC1)CC=CC2.
What is the InChIKey of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is LBOJOCJCCIFCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O4/c27-18-9-10-24(34-20-5-1-2-6-20)23(15-18)29-13-11-28(12-14-29)16-19(31)17-30-25(32)21-7-3-4-8-22(21)26(30)33/h3-4,9-10,15,19-20,31-33H,1-2,5-8,11-14,16-17H2.
What are the key properties of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol?
2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 471.57 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 90843825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).