2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol

C24H35FN3O7+ — CID 91518544

About 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol

2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol (PubChem CID 91518544) has the molecular formula C24H35FN3O7+ and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol.

Molecular Properties

• Compound Name: 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol
• PubChem CID: 91518544
• Molecular Formula: C24H35FN3O7+
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.25
• IUPAC Name: 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol
• SMILES: CC(C)Oc1ccc(F)cc1N1CC[N+](O)(CCCn2c(O)c3c(c2O)C(O)C(O)C(O)C3)CC1
• InChI: InChI=1S/C24H34FN3O7/c1-14(2)35-19-5-4-15(25)12-17(19)26-7-10-28(34,11-8-26)9-3-6-27-23(32)16-13-18(29)21(30)22(31)20(16)24(27)33/h4-5,12,14,18,21-22,29-31,34H,3,6-11,13H2,1-2H3,(H-,32,33)/p+1
• InChIKey: MMMVQRNBFUVCDW-UHFFFAOYSA-O
• XLogP: 1.25
• TPSA: 138.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol?

The IUPAC name of 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol (CID 91518544) is 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol.

What is the SMILES notation for 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol?

The canonical SMILES for 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol is CC(C)Oc1ccc(F)cc1N1CC[N+](O)(CCCn2c(O)c3c(c2O)C(O)C(O)C(O)C3)CC1.

What is the InChIKey of 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol?

The InChIKey is MMMVQRNBFUVCDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H34FN3O7/c1-14(2)35-19-5-4-15(25)12-17(19)26-7-10-28(34,11-8-26)9-3-6-27-23(32)16-13-18(29)21(30)22(31)20(16)24(27)33/h4-5,12,14,18,21-22,29-31,34H,3,6-11,13H2,1-2H3,(H-,32,33)/p+1.

What are the key properties of 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol?

2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol has a molecular weight of 496.56 g/mol, XLogP of 1.25, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)-1-hydroxypiperazin-1-ium-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,4,5,6-pentol is sourced from PubChem (CID 91518544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).