2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H27N3O3 — CID 11710431

IUPAC2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CCCN1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H27N3O3/c25-19-9-4-3-8-18(19)23-14-12-22(13-15-23)10-5-11-24-20(26)16-6-1-2-7-17(16)21(24)27/h1-4,8-9,16-17,25H,5-7,10-15H2
InChIKeyYMQBWHCNTBYTBH-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.86
Rot. Bonds5

About 2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 11710431) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID11710431
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CCCN1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H27N3O3/c25-19-9-4-3-8-18(19)23-14-12-22(13-15-23)10-5-11-24-20(26)16-6-1-2-7-17(16)21(24)27/h1-4,8-9,16-17,25H,5-7,10-15H2
InChIKeyYMQBWHCNTBYTBH-UHFFFAOYSA-N
XLogP1.86
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10390763
2-[3-[4-(2-hydroxy-6-methoxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10135564
2-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10178411
(3aR,7aS)-2-(3-piperazin-1-ylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104963214
(3aS,7aR)-2-[4-[4-[2-(methylideneamino)sulfanylphenyl]piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 89360925
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967
2-[4-[3-(4-propan-2-ylpiperazin-1-yl)propyl]piperazin-1-yl]phenol
CID 122157490
2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11190585
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6463467
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
CID 51531398
2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 69078029
3-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-5-methyl-1H-pyrimidine-2,4-dione
CID 71034112

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 11710431) is 2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CCCN1CCN(c2ccccc2O)CC1.
What is the InChIKey of 2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YMQBWHCNTBYTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c25-19-9-4-3-8-18(19)23-14-12-22(13-15-23)10-5-11-24-20(26)16-6-1-2-7-17(16)21(24)27/h1-4,8-9,16-17,25H,5-7,10-15H2.
What are the key properties of 2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 369.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-hydroxyphenyl)piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 11710431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).