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

C26H36FN3O6 — CID 90794713

IUPAC2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3cc(F)ccc3OC3CCCC3)CC1)CC(O)C(O)C2
InChIInChI=1S/C26H36FN3O6/c27-16-5-6-24(36-18-3-1-2-4-18)21(11-16)29-9-7-28(8-10-29)14-17(31)15-30-25(34)19-12-22(32)23(33)13-20(19)26(30)35/h5-6,11,17-18,22-23,31-35H,1-4,7-10,12-15H2
InChIKeyZERJKSINUFHVFS-UHFFFAOYSA-N
MW505.59 g/mol
LogP1.36
Rot. Bonds7

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

2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol (PubChem CID 90794713) has the molecular formula C26H36FN3O6 and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol.

Molecular Properties

Compound Name2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
PubChem CID90794713
Molecular FormulaC26H36FN3O6
Molecular Weight505.59 g/mol
Exact Mass505.26
IUPAC Name2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
SMILESOc1c2c(c(O)n1CC(O)CN1CCN(c3cc(F)ccc3OC3CCCC3)CC1)CC(O)C(O)C2
InChIInChI=1S/C26H36FN3O6/c27-16-5-6-24(36-18-3-1-2-4-18)21(11-16)29-9-7-28(8-10-29)14-17(31)15-30-25(34)19-12-22(32)23(33)13-20(19)26(30)35/h5-6,11,17-18,22-23,31-35H,1-4,7-10,12-15H2
InChIKeyZERJKSINUFHVFS-UHFFFAOYSA-N
XLogP1.36
TPSA121.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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-1,3,5,6-tetrol?
The IUPAC name of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol (CID 90794713) is 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol.
What is the SMILES notation for 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol?
The canonical SMILES for 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol is Oc1c2c(c(O)n1CC(O)CN1CCN(c3cc(F)ccc3OC3CCCC3)CC1)CC(O)C(O)C2.
What is the InChIKey of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol?
The InChIKey is ZERJKSINUFHVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O6/c27-16-5-6-24(36-18-3-1-2-4-18)21(11-16)29-9-7-28(8-10-29)14-17(31)15-30-25(34)19-12-22(32)23(33)13-20(19)26(30)35/h5-6,11,17-18,22-23,31-35H,1-4,7-10,12-15H2.
What are the key properties of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol?
2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol has a molecular weight of 505.59 g/mol, XLogP of 1.36, 7 rotatable bonds, 5 hydrogen bond donors, and 9 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-1,3,5,6-tetrol is sourced from PubChem (CID 90794713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).