2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione

C26H33N3O3 — CID 139959232

IUPAC2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C26H33N3O3/c1-32-24-14-8-7-13-23(24)28-19-17-27(18-20-28)15-9-3-2-4-10-16-29-25(30)21-11-5-6-12-22(21)26(29)31/h5-8,11-14H,2-4,9-10,15-20H2,1H3
InChIKeyOXQUSQHDXYBMCE-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.06
Rot. Bonds10

About 2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione

2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione (PubChem CID 139959232) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
PubChem CID139959232
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C26H33N3O3/c1-32-24-14-8-7-13-23(24)28-19-17-27(18-20-28)15-9-3-2-4-10-16-29-25(30)21-11-5-6-12-22(21)26(29)31/h5-8,11-14H,2-4,9-10,15-20H2,1H3
InChIKeyOXQUSQHDXYBMCE-UHFFFAOYSA-N
XLogP4.06
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 10692180
2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 3367410
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
2-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 51357647
2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,4-dihydroisoquinolin-1-one
CID 44582187
bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate
CID 139063276
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]isoindole-1,3-dione
CID 19972356
2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione
CID 10323108
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967
2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 139959099
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione?
The IUPAC name of 2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione (CID 139959232) is 2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione?
The canonical SMILES for 2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione is COc1ccccc1N1CCN(CCCCCCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione?
The InChIKey is OXQUSQHDXYBMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-32-24-14-8-7-13-23(24)28-19-17-27(18-20-28)15-9-3-2-4-10-16-29-25(30)21-11-5-6-12-22(21)26(29)31/h5-8,11-14H,2-4,9-10,15-20H2,1H3.
What are the key properties of 2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione?
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione has a molecular weight of 435.57 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione is sourced from PubChem (CID 139959232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).