2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C15H25N3O2 — CID 61349607

IUPAC2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCCN1CCNCC1
InChIInChI=1S/C15H25N3O2/c19-14-12-4-1-2-5-13(12)15(20)18(14)9-3-8-17-10-6-16-7-11-17/h12-13,16H,1-11H2
InChIKeyBZLVPAGATPALII-UHFFFAOYSA-N
MW279.38 g/mol
LogP0.46
Rot. Bonds4

About 2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 61349607) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID61349607
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCCN1CCNCC1
InChIInChI=1S/C15H25N3O2/c19-14-12-4-1-2-5-13(12)15(20)18(14)9-3-8-17-10-6-16-7-11-17/h12-13,16H,1-11H2
InChIKeyBZLVPAGATPALII-UHFFFAOYSA-N
XLogP0.46
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 61349607) is 2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CCCN1CCNCC1.
What is the InChIKey of 2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is BZLVPAGATPALII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c19-14-12-4-1-2-5-13(12)15(20)18(14)9-3-8-17-10-6-16-7-11-17/h12-13,16H,1-11H2.
What are the key properties of 2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 279.38 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperazin-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 61349607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).