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

C26H37FN3O7P — CID 90983127

IUPAC[1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(CN1CCN(c2cc(F)ccc2OC2CCCC2)CC1)Cn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C26H37FN3O7P/c27-18-9-10-24(36-19-5-1-2-6-19)23(15-18)29-13-11-28(12-14-29)16-20(37-38(33,34)35)17-30-25(31)21-7-3-4-8-22(21)26(30)32/h9-10,15,19-20,31-32H,1-8,11-14,16-17H2,(H2,33,34,35)
InChIKeyUTHZHMGKWIJJBC-UHFFFAOYSA-N
MW553.57 g/mol
LogP3.54
Rot. Bonds9

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

[1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate (PubChem CID 90983127) has the molecular formula C26H37FN3O7P and a molecular weight of 553.57 g/mol. Its IUPAC name is [1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate
PubChem CID90983127
Molecular FormulaC26H37FN3O7P
Molecular Weight553.57 g/mol
Exact Mass553.24
IUPAC Name[1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate
SMILESO=P(O)(O)OC(CN1CCN(c2cc(F)ccc2OC2CCCC2)CC1)Cn1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C26H37FN3O7P/c27-18-9-10-24(36-19-5-1-2-6-19)23(15-18)29-13-11-28(12-14-29)16-20(37-38(33,34)35)17-30-25(31)21-7-3-4-8-22(21)26(30)32/h9-10,15,19-20,31-32H,1-8,11-14,16-17H2,(H2,33,34,35)
InChIKeyUTHZHMGKWIJJBC-UHFFFAOYSA-N
XLogP3.54
TPSA127.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.57
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91051361
2-[4-[4-(4-Fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54260256
2-[2-(2,3-Diamino-5-fluorophenoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54268571
[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
1-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
CID 90696305
1-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
CID 90728608
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
[7-Acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate
CID 90788634
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

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate?
The IUPAC name of [1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate (CID 90983127) is [1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate?
The canonical SMILES for [1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate is O=P(O)(O)OC(CN1CCN(c2cc(F)ccc2OC2CCCC2)CC1)Cn1c(O)c2c(c1O)CCCC2.
What is the InChIKey of [1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate?
The InChIKey is UTHZHMGKWIJJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN3O7P/c27-18-9-10-24(36-19-5-1-2-6-19)23(15-18)29-13-11-28(12-14-29)16-20(37-38(33,34)35)17-30-25(31)21-7-3-4-8-22(21)26(30)32/h9-10,15,19-20,31-32H,1-8,11-14,16-17H2,(H2,33,34,35).
What are the key properties of [1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate?
[1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate has a molecular weight of 553.57 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 90983127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).