[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

C24H35FN3O9P — CID 90793346

IUPAC[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
SMILESCC(C)Oc1ccc(F)cc1N1CCN(CC(O)Cn2c(O)c3c(c2O)CC(OP(=O)(O)O)C(O)C3)CC1
InChIInChI=1S/C24H35FN3O9P/c1-14(2)36-21-4-3-15(25)9-19(21)27-7-5-26(6-8-27)12-16(29)13-28-23(31)17-10-20(30)22(37-38(33,34)35)11-18(17)24(28)32/h3-4,9,14,16,20,22,29-32H,5-8,10-13H2,1-2H3,(H2,33,34,35)
InChIKeyAADZDQSWFXVYMV-UHFFFAOYSA-N
MW559.53 g/mol
LogP0.95
Rot. Bonds9

About [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

[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 (PubChem CID 90793346) has the molecular formula C24H35FN3O9P and a molecular weight of 559.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90793346
Molecular FormulaC24H35FN3O9P
Molecular Weight559.53 g/mol
Exact Mass559.21
IUPAC Name[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
SMILESCC(C)Oc1ccc(F)cc1N1CCN(CC(O)Cn2c(O)c3c(c2O)CC(OP(=O)(O)O)C(O)C3)CC1
InChIInChI=1S/C24H35FN3O9P/c1-14(2)36-21-4-3-15(25)9-19(21)27-7-5-26(6-8-27)12-16(29)13-28-23(31)17-10-20(30)22(37-38(33,34)35)11-18(17)24(28)32/h3-4,9,14,16,20,22,29-32H,5-8,10-13H2,1-2H3,(H2,33,34,35)
InChIKeyAADZDQSWFXVYMV-UHFFFAOYSA-N
XLogP0.95
TPSA168.32 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 50.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)Oc1ccc(F)cc1N1CCN(CC(O)Cn2c(O)c3c(c2O)CC(OP(=O)(O)O)C(O)C3)CC1.
What is the InChIKey of [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?
The InChIKey is AADZDQSWFXVYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN3O9P/c1-14(2)36-21-4-3-15(25)9-19(21)27-7-5-26(6-8-27)12-16(29)13-28-23(31)17-10-20(30)22(37-38(33,34)35)11-18(17)24(28)32/h3-4,9,14,16,20,22,29-32H,5-8,10-13H2,1-2H3,(H2,33,34,35).
What are the key properties of [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?
[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 has a molecular weight of 559.53 g/mol, XLogP of 0.95, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 90793346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).