[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate

C26H37FN3O8P — CID 90823455

IUPAC[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC1Cc2c(c(O)n(CCCN3CCN(c4cc(F)ccc4OC4CCCC4)CC3)c2O)CC1O
InChIInChI=1S/C26H37FN3O8P/c27-17-6-7-23(37-18-4-1-2-5-18)21(14-17)29-12-10-28(11-13-29)8-3-9-30-25(32)19-15-22(31)24(38-39(34,35)36)16-20(19)26(30)33/h6-7,14,18,22,24,31-33H,1-5,8-13,15-16H2,(H2,34,35,36)
InChIKeyWXQJHHRJEKTRED-UHFFFAOYSA-N
MW569.57 g/mol
LogP2.51
Rot. Bonds9

About [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate

[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate (PubChem CID 90823455) has the molecular formula C26H37FN3O8P and a molecular weight of 569.57 g/mol. Its IUPAC name is [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
PubChem CID90823455
Molecular FormulaC26H37FN3O8P
Molecular Weight569.57 g/mol
Exact Mass569.23
IUPAC Name[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC1Cc2c(c(O)n(CCCN3CCN(c4cc(F)ccc4OC4CCCC4)CC3)c2O)CC1O
InChIInChI=1S/C26H37FN3O8P/c27-17-6-7-23(37-18-4-1-2-5-18)21(14-17)29-12-10-28(11-13-29)8-3-9-30-25(32)19-15-22(31)24(38-39(34,35)36)16-20(19)26(30)33/h6-7,14,18,22,24,31-33H,1-5,8-13,15-16H2,(H2,34,35,36)
InChIKeyWXQJHHRJEKTRED-UHFFFAOYSA-N
XLogP2.51
TPSA148.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate?
The IUPAC name of [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) is [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate.
What is the SMILES notation for [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate?
The canonical SMILES for [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate is O=P(O)(O)OC1Cc2c(c(O)n(CCCN3CCN(c4cc(F)ccc4OC4CCCC4)CC3)c2O)CC1O.
What is the InChIKey of [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate?
The InChIKey is WXQJHHRJEKTRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN3O8P/c27-17-6-7-23(37-18-4-1-2-5-18)21(14-17)29-12-10-28(11-13-29)8-3-9-30-25(32)19-15-22(31)24(38-39(34,35)36)16-20(19)26(30)33/h6-7,14,18,22,24,31-33H,1-5,8-13,15-16H2,(H2,34,35,36).
What are the key properties of [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate?
[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate has a molecular weight of 569.57 g/mol, XLogP of 2.51, 9 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]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate is sourced from PubChem (CID 90823455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).