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

C26H37FN3O9P — CID 91091640

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

[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate (PubChem CID 91091640) has the molecular formula C26H37FN3O9P and a molecular weight of 585.57 g/mol. Its IUPAC name is [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)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-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
• PubChem CID: 91091640
• Molecular Formula: C26H37FN3O9P
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.23
• IUPAC Name: [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
• SMILES: O=P(O)(O)OC1Cc2c(c(O)n(CC(O)CN3CCN(c4cc(F)ccc4OC4CCCC4)CC3)c2O)CC1O
• InChI: InChI=1S/C26H37FN3O9P/c27-16-5-6-23(38-18-3-1-2-4-18)21(11-16)29-9-7-28(8-10-29)14-17(31)15-30-25(33)19-12-22(32)24(39-40(35,36)37)13-20(19)26(30)34/h5-6,11,17-18,22,24,31-34H,1-4,7-10,12-15H2,(H2,35,36,37)
• InChIKey: FSAQTFHWEICCIB-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 168.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)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-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate (CID 91091640) is [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)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-(2-cyclopentyloxy-5-fluorophenyl)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-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate is O=P(O)(O)OC1Cc2c(c(O)n(CC(O)CN3CCN(c4cc(F)ccc4OC4CCCC4)CC3)c2O)CC1O.

What is the InChIKey of [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate?

The InChIKey is FSAQTFHWEICCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN3O9P/c27-16-5-6-23(38-18-3-1-2-4-18)21(11-16)29-9-7-28(8-10-29)14-17(31)15-30-25(33)19-12-22(32)24(39-40(35,36)37)13-20(19)26(30)34/h5-6,11,17-18,22,24,31-34H,1-4,7-10,12-15H2,(H2,35,36,37).

What are the key properties of [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate?

[2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate has a molecular weight of 585.57 g/mol, XLogP of 1.48, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate is sourced from PubChem (CID 91091640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).