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

C26H36FN3O4 — CID 11684301

IUPAC2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CC(O)CN1CCN(c2cc(F)ccc2OC2CCCC2)CC1
InChIInChI=1S/C26H36FN3O4/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/h9-10,15,19-22,31H,1-8,11-14,16-17H2
InChIKeyHLXNKHWOEJYQPT-UHFFFAOYSA-N
MW473.59 g/mol
LogP2.81
Rot. Bonds7

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

2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 11684301) has the molecular formula C26H36FN3O4 and a molecular weight of 473.59 g/mol. Its IUPAC name is 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID11684301
Molecular FormulaC26H36FN3O4
Molecular Weight473.59 g/mol
Exact Mass473.27
IUPAC Name2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CC(O)CN1CCN(c2cc(F)ccc2OC2CCCC2)CC1
InChIInChI=1S/C26H36FN3O4/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/h9-10,15,19-22,31H,1-8,11-14,16-17H2
InChIKeyHLXNKHWOEJYQPT-UHFFFAOYSA-N
XLogP2.81
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 11684301) is 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)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-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CC(O)CN1CCN(c2cc(F)ccc2OC2CCCC2)CC1.
What is the InChIKey of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is HLXNKHWOEJYQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O4/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/h9-10,15,19-22,31H,1-8,11-14,16-17H2.
What are the key properties of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 473.59 g/mol, XLogP of 2.81, 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-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 11684301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).