2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol

C26H36FN3O5 — CID 90844301

IUPAC2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3cc(F)ccc3OC3CCCC3)CC1)CC(O)C(O)C2
InChIInChI=1S/C26H36FN3O5/c27-17-6-7-24(35-18-4-1-2-5-18)21(14-17)29-12-10-28(11-13-29)8-3-9-30-25(33)19-15-22(31)23(32)16-20(19)26(30)34/h6-7,14,18,22-23,31-34H,1-5,8-13,15-16H2
InChIKeyITYFDAJVEPRCGU-UHFFFAOYSA-N
MW489.59 g/mol
LogP2.39
Rot. Bonds7

About 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol

2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol (PubChem CID 90844301) has the molecular formula C26H36FN3O5 and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol.

Molecular Properties

Compound Name2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
PubChem CID90844301
Molecular FormulaC26H36FN3O5
Molecular Weight489.59 g/mol
Exact Mass489.26
IUPAC Name2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
SMILESOc1c2c(c(O)n1CCCN1CCN(c3cc(F)ccc3OC3CCCC3)CC1)CC(O)C(O)C2
InChIInChI=1S/C26H36FN3O5/c27-17-6-7-24(35-18-4-1-2-5-18)21(14-17)29-12-10-28(11-13-29)8-3-9-30-25(33)19-15-22(31)23(32)16-20(19)26(30)34/h6-7,14,18,22-23,31-34H,1-5,8-13,15-16H2
InChIKeyITYFDAJVEPRCGU-UHFFFAOYSA-N
XLogP2.39
TPSA101.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol?
The IUPAC name of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol (CID 90844301) is 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol.
What is the SMILES notation for 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol?
The canonical SMILES for 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol is Oc1c2c(c(O)n1CCCN1CCN(c3cc(F)ccc3OC3CCCC3)CC1)CC(O)C(O)C2.
What is the InChIKey of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol?
The InChIKey is ITYFDAJVEPRCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O5/c27-17-6-7-24(35-18-4-1-2-5-18)21(14-17)29-12-10-28(11-13-29)8-3-9-30-25(33)19-15-22(31)23(32)16-20(19)26(30)34/h6-7,14,18,22-23,31-34H,1-5,8-13,15-16H2.
What are the key properties of 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol?
2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol has a molecular weight of 489.59 g/mol, XLogP of 2.39, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol is sourced from PubChem (CID 90844301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).