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

C14H19N3O2 — CID 2925494

IUPAC2-(3-imidazol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCCn1ccnc1
InChIInChI=1S/C14H19N3O2/c18-13-11-4-1-2-5-12(11)14(19)17(13)8-3-7-16-9-6-15-10-16/h6,9-12H,1-5,7-8H2
InChIKeyFLQLGLDWTSRBJO-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.45
Rot. Bonds4

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

2-(3-imidazol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2925494) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2925494
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-(3-imidazol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1CCCn1ccnc1
InChIInChI=1S/C14H19N3O2/c18-13-11-4-1-2-5-12(11)14(19)17(13)8-3-7-16-9-6-15-10-16/h6,9-12H,1-5,7-8H2
InChIKeyFLQLGLDWTSRBJO-UHFFFAOYSA-N
XLogP1.45
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.45
H-Bond Donors ≤ 50
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-imidazol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(3-imidazol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2925494) is 2-(3-imidazol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-imidazol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3-imidazol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CCCn1ccnc1.
What is the InChIKey of 2-(3-imidazol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is FLQLGLDWTSRBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c18-13-11-4-1-2-5-12(11)14(19)17(13)8-3-7-16-9-6-15-10-16/h6,9-12H,1-5,7-8H2.
What are the key properties of 2-(3-imidazol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(3-imidazol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 261.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2925494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).