2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol

C24H33N3O3 — CID 91051361

IUPAC2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC(C)Oc1ccccc1N1CCN(CCCn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C24H33N3O3/c1-18(2)30-22-11-6-5-10-21(22)26-16-14-25(15-17-26)12-7-13-27-23(28)19-8-3-4-9-20(19)24(27)29/h3-6,10-11,18,28-29H,7-9,12-17H2,1-2H3
InChIKeyHRUKGIWMOOLCOP-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.55
Rot. Bonds7

About 2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol

2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 91051361) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID91051361
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC(C)Oc1ccccc1N1CCN(CCCn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C24H33N3O3/c1-18(2)30-22-11-6-5-10-21(22)26-16-14-25(15-17-26)12-7-13-27-23(28)19-8-3-4-9-20(19)24(27)29/h3-6,10-11,18,28-29H,7-9,12-17H2,1-2H3
InChIKeyHRUKGIWMOOLCOP-UHFFFAOYSA-N
XLogP3.55
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (CID 91051361) is 2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is CC(C)Oc1ccccc1N1CCN(CCCn2c(O)c3c(c2O)CC=CC3)CC1.
What is the InChIKey of 2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is HRUKGIWMOOLCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-18(2)30-22-11-6-5-10-21(22)26-16-14-25(15-17-26)12-7-13-27-23(28)19-8-3-4-9-20(19)24(27)29/h3-6,10-11,18,28-29H,7-9,12-17H2,1-2H3.
What are the key properties of 2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 411.55 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 91051361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).