2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol

C26H35N3O3 — CID 90800510

IUPAC2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3ccccc3OC3CCCC3)CC1)CC=CC2
InChIInChI=1S/C26H35N3O3/c30-25-21-10-3-4-11-22(21)26(31)29(25)15-7-14-27-16-18-28(19-17-27)23-12-5-6-13-24(23)32-20-8-1-2-9-20/h3-6,12-13,20,30-31H,1-2,7-11,14-19H2
InChIKeyBETSPVWGVLAHKR-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.09
Rot. Bonds7

About 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol

2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 90800510) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID90800510
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3ccccc3OC3CCCC3)CC1)CC=CC2
InChIInChI=1S/C26H35N3O3/c30-25-21-10-3-4-11-22(21)26(31)29(25)15-7-14-27-16-18-28(19-17-27)23-12-5-6-13-24(23)32-20-8-1-2-9-20/h3-6,12-13,20,30-31H,1-2,7-11,14-19H2
InChIKeyBETSPVWGVLAHKR-UHFFFAOYSA-N
XLogP4.09
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
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 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (CID 90800510) is 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCCN1CCN(c3ccccc3OC3CCCC3)CC1)CC=CC2.
What is the InChIKey of 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is BETSPVWGVLAHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c30-25-21-10-3-4-11-22(21)26(31)29(25)15-7-14-27-16-18-28(19-17-27)23-12-5-6-13-24(23)32-20-8-1-2-9-20/h3-6,12-13,20,30-31H,1-2,7-11,14-19H2.
What are the key properties of 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 437.58 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 90800510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).