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

C24H35FN3O8P — CID 90779475

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

[2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate (PubChem CID 90779475) has the molecular formula C24H35FN3O8P and a molecular weight of 543.53 g/mol. Its IUPAC name is [2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
• PubChem CID: 90779475
• Molecular Formula: C24H35FN3O8P
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.21
• IUPAC Name: [2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
• SMILES: CCCOc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC(OP(=O)(O)O)C(O)C3)CC1
• InChI: InChI=1S/C24H35FN3O8P/c1-2-12-35-21-5-4-16(25)13-19(21)27-10-8-26(9-11-27)6-3-7-28-23(30)17-14-20(29)22(36-37(32,33)34)15-18(17)24(28)31/h4-5,13,20,22,29-31H,2-3,6-12,14-15H2,1H3,(H2,32,33,34)
• InChIKey: RUGBTSVWSWTTSA-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 148.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate?

The IUPAC name of [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) is [2-[3-[4-(5-fluoro-2-propoxyphenyl)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-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate?

The canonical SMILES for [2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate is CCCOc1ccc(F)cc1N1CCN(CCCn2c(O)c3c(c2O)CC(OP(=O)(O)O)C(O)C3)CC1.

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

The InChIKey is RUGBTSVWSWTTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN3O8P/c1-2-12-35-21-5-4-16(25)13-19(21)27-10-8-26(9-11-27)6-3-7-28-23(30)17-14-20(29)22(36-37(32,33)34)15-18(17)24(28)31/h4-5,13,20,22,29-31H,2-3,6-12,14-15H2,1H3,(H2,32,33,34).

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

[2-[3-[4-(5-fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate has a molecular weight of 543.53 g/mol, XLogP of 1.98, 10 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-2-propoxyphenyl)piperazin-1-yl]propyl]-1,3,6-trihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate is sourced from PubChem (CID 90779475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).