2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C26H36FN3O4 — CID 91123764

IUPAC2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3cc(F)ccc3OC3CCCC3)CC1)CCCC2
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/h9-10,15,19-20,31-33H,1-8,11-14,16-17H2
InChIKeyDYFMRIZQTBNNKV-UHFFFAOYSA-N
MW473.59 g/mol
LogP3.42
Rot. Bonds7

About 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 91123764) 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]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID91123764
Molecular FormulaC26H36FN3O4
Molecular Weight473.59 g/mol
Exact Mass473.27
IUPAC Name2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3cc(F)ccc3OC3CCCC3)CC1)CCCC2
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/h9-10,15,19-20,31-33H,1-8,11-14,16-17H2
InChIKeyDYFMRIZQTBNNKV-UHFFFAOYSA-N
XLogP3.42
TPSA81.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 91123764) is 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1CC(O)CN1CCN(c3cc(F)ccc3OC3CCCC3)CC1)CCCC2.
What is the InChIKey of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is DYFMRIZQTBNNKV-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/h9-10,15,19-20,31-33H,1-8,11-14,16-17H2.
What are the key properties of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 473.59 g/mol, XLogP of 3.42, 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]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 91123764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).