2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C14H15N3O3 — CID 139219549

IUPAC2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3C=CC(O3)C2C(=O)N1CCCn1ccnc1
InChIInChI=1S/C14H15N3O3/c18-13-11-9-2-3-10(20-9)12(11)14(19)17(13)6-1-5-16-7-4-15-8-16/h2-4,7-12H,1,5-6H2
InChIKeyNUNBPJBMQXTIIX-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.21
Rot. Bonds4

About 2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 139219549) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID139219549
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3C=CC(O3)C2C(=O)N1CCCn1ccnc1
InChIInChI=1S/C14H15N3O3/c18-13-11-9-2-3-10(20-9)12(11)14(19)17(13)6-1-5-16-7-4-15-8-16/h2-4,7-12H,1,5-6H2
InChIKeyNUNBPJBMQXTIIX-UHFFFAOYSA-N
XLogP0.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

3-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3238593
(3aR*,6S*)-2-(2-ethylbutyl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 70761039
2-(1H-imidazol-5-ylmethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 171445902
2-(3-(1H-imidazol-1-yl)propyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 4914576
(1S,2S,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7066689
(1S,5R,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 8022819
(1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11870175
(1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11870176
(1S,2R,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11870177
(1S,2R,3R,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11870178
(1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11921127
(1S,5S,6R,7R)-3-(3-imidazol-1-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11921128

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 139219549) is 2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is O=C1C2C3C=CC(O3)C2C(=O)N1CCCn1ccnc1.
What is the InChIKey of 2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is NUNBPJBMQXTIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-13-11-9-2-3-10(20-9)12(11)14(19)17(13)6-1-5-16-7-4-15-8-16/h2-4,7-12H,1,5-6H2.
What are the key properties of 2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 273.29 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 139219549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).