2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol

C24H34FN3O6 — CID 90791394

IUPAC2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
SMILESCC(C)Oc1cc(O)c(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC(O)C(O)C3)CC1
InChIInChI=1S/C24H34FN3O6/c1-14(2)34-22-13-19(29)17(25)12-18(22)27-8-6-26(7-9-27)4-3-5-28-23(32)15-10-20(30)21(31)11-16(15)24(28)33/h12-14,20-21,29-33H,3-11H2,1-2H3
InChIKeyJSAAUNSNIUYSGZ-UHFFFAOYSA-N
MW479.55 g/mol
LogP1.56
Rot. Bonds7

About 2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol

2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol (PubChem CID 90791394) has the molecular formula C24H34FN3O6 and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol.

Molecular Properties

Compound Name2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
PubChem CID90791394
Molecular FormulaC24H34FN3O6
Molecular Weight479.55 g/mol
Exact Mass479.24
IUPAC Name2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
SMILESCC(C)Oc1cc(O)c(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC(O)C(O)C3)CC1
InChIInChI=1S/C24H34FN3O6/c1-14(2)34-22-13-19(29)17(25)12-18(22)27-8-6-26(7-9-27)4-3-5-28-23(32)15-10-20(30)21(31)11-16(15)24(28)33/h12-14,20-21,29-33H,3-11H2,1-2H3
InChIKeyJSAAUNSNIUYSGZ-UHFFFAOYSA-N
XLogP1.56
TPSA121.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol with MolForge

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Related Compounds

[6-Fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
CID 90687960
2-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90755399
2-[3-[4-[2-(2,2,3,3-Tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90769828
[2-[3-[4-(5-Fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
CID 90779475
2-[3-[4-(4-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 90784410
[2-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
CID 90793346
2-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
CID 90794713
[2-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
CID 90798655
2-[3-[4-(5-Fluoro-2-hydroxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
CID 90809446
[2-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
CID 90823455
2-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
CID 90823468
2-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
CID 90844301

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol?
The IUPAC name of 2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol (CID 90791394) is 2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol.
What is the SMILES notation for 2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol?
The canonical SMILES for 2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol is CC(C)Oc1cc(O)c(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC(O)C(O)C3)CC1.
What is the InChIKey of 2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol?
The InChIKey is JSAAUNSNIUYSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O6/c1-14(2)34-22-13-19(29)17(25)12-18(22)27-8-6-26(7-9-27)4-3-5-28-23(32)15-10-20(30)21(31)11-16(15)24(28)33/h12-14,20-21,29-33H,3-11H2,1-2H3.
What are the key properties of 2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol?
2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol has a molecular weight of 479.55 g/mol, XLogP of 1.56, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5-fluoro-4-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol is sourced from PubChem (CID 90791394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).