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

C24H33N3O4 — CID 90739616

IUPAC2-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)Cn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C24H33N3O4/c1-17(2)31-22-10-6-5-9-21(22)26-13-11-25(12-14-26)15-18(28)16-27-23(29)19-7-3-4-8-20(19)24(27)30/h3-6,9-10,17-18,28-30H,7-8,11-16H2,1-2H3
InChIKeyQMMQIAQGOVUBAA-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.52
Rot. Bonds7

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

2-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 90739616) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID90739616
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name2-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)Cn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C24H33N3O4/c1-17(2)31-22-10-6-5-9-21(22)26-13-11-25(12-14-26)15-18(28)16-27-23(29)19-7-3-4-8-20(19)24(27)30/h3-6,9-10,17-18,28-30H,7-8,11-16H2,1-2H3
InChIKeyQMMQIAQGOVUBAA-UHFFFAOYSA-N
XLogP2.52
TPSA81.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (CID 90739616) is 2-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is CC(C)Oc1ccccc1N1CCN(CC(O)Cn2c(O)c3c(c2O)CC=CC3)CC1.
What is the InChIKey of 2-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is QMMQIAQGOVUBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-17(2)31-22-10-6-5-9-21(22)26-13-11-25(12-14-26)15-18(28)16-27-23(29)19-7-3-4-8-20(19)24(27)30/h3-6,9-10,17-18,28-30H,7-8,11-16H2,1-2H3.
What are the key properties of 2-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
2-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 427.55 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 90739616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).