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

C24H33N3O4 — CID 91377008

IUPAC2-[3-[4-(3-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC(C)Oc1c(O)cccc1N1CCN(CCCn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C24H33N3O4/c1-17(2)31-22-20(9-5-10-21(22)28)26-15-13-25(14-16-26)11-6-12-27-23(29)18-7-3-4-8-19(18)24(27)30/h3-5,9-10,17,28-30H,6-8,11-16H2,1-2H3
InChIKeyLSRKAVWYDSMFGO-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.26
Rot. Bonds7

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

2-[3-[4-(3-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 91377008) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[3-[4-(3-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-(3-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID91377008
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name2-[3-[4-(3-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC(C)Oc1c(O)cccc1N1CCN(CCCn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C24H33N3O4/c1-17(2)31-22-20(9-5-10-21(22)28)26-15-13-25(14-16-26)11-6-12-27-23(29)18-7-3-4-8-19(18)24(27)30/h3-5,9-10,17,28-30H,6-8,11-16H2,1-2H3
InChIKeyLSRKAVWYDSMFGO-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91375367
3-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-hydroxy-1,3-thiazol-2-one
CID 90948221
2-[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]phenol
CID 122157490
2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3,5-triol
CID 91398766
5-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91028383
1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol
CID 90973410
[6-fluoro-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl] dihydrogen phosphate
CID 90687960
1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 91322392
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol
CID 91348674
1-[3-[4-(2-hydroxy-6-propan-2-yloxyphenyl)piperazin-1-yl]propyl]piperidine-2,6-dione
CID 10249759
3-(cyclopropylamino)-1-[3-[4-(3-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione
CID 11178334
1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol
CID 91490823

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-(3-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (CID 91377008) is 2-[3-[4-(3-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[4-(3-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-(3-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is CC(C)Oc1c(O)cccc1N1CCN(CCCn2c(O)c3c(c2O)CC=CC3)CC1.
What is the InChIKey of 2-[3-[4-(3-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is LSRKAVWYDSMFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-17(2)31-22-20(9-5-10-21(22)28)26-15-13-25(14-16-26)11-6-12-27-23(29)18-7-3-4-8-19(18)24(27)30/h3-5,9-10,17,28-30H,6-8,11-16H2,1-2H3.
What are the key properties of 2-[3-[4-(3-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
2-[3-[4-(3-hydroxy-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 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 91377008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).