2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C26H37N3O4 — CID 11539770

IUPAC2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CC(O)CN1CCN(c2ccccc2OC2CCCC2)CC1
InChIInChI=1S/C26H37N3O4/c30-19(18-29-25(31)21-9-3-4-10-22(21)26(29)32)17-27-13-15-28(16-14-27)23-11-5-6-12-24(23)33-20-7-1-2-8-20/h5-6,11-12,19-22,30H,1-4,7-10,13-18H2
InChIKeySUZBYYSAQFDSDS-UHFFFAOYSA-N
MW455.60 g/mol
LogP2.67
Rot. Bonds7

About 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 11539770) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID11539770
Molecular FormulaC26H37N3O4
Molecular Weight455.60 g/mol
Exact Mass455.28
IUPAC Name2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CC(O)CN1CCN(c2ccccc2OC2CCCC2)CC1
InChIInChI=1S/C26H37N3O4/c30-19(18-29-25(31)21-9-3-4-10-22(21)26(29)32)17-27-13-15-28(16-14-27)23-11-5-6-12-24(23)33-20-7-1-2-8-20/h5-6,11-12,19-22,30H,1-4,7-10,13-18H2
InChIKeySUZBYYSAQFDSDS-UHFFFAOYSA-N
XLogP2.67
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11684301
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10454420
2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11511074
4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 13304413
2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11691378
2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 69078029
1-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-dione;hydrochloride
CID 69440985
2-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 67446337
3-(1-amino-2-methylpropyl)-1-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 69432939
[1-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate
CID 91423048
[7-acetyloxy-2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate
CID 11555810
(3aS,7aR)-2-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13304487

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 11539770) is 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CC(O)CN1CCN(c2ccccc2OC2CCCC2)CC1.
What is the InChIKey of 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SUZBYYSAQFDSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4/c30-19(18-29-25(31)21-9-3-4-10-22(21)26(29)32)17-27-13-15-28(16-14-27)23-11-5-6-12-24(23)33-20-7-1-2-8-20/h5-6,11-12,19-22,30H,1-4,7-10,13-18H2.
What are the key properties of 2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 455.60 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 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]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 11539770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).