(3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C15H14N2O3 — CID 126282459

IUPAC(3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccccn3)C(=O)[C@H]12
InChIInChI=1S/C15H14N2O3/c1-15-6-5-10(20-15)11-12(15)14(19)17(13(11)18)8-9-4-2-3-7-16-9/h2-7,10-12H,8H2,1H3/t10-,11-,12+,15+/m1/s1
InChIKeyPIUYAKKWZBNDBA-FJJYHAOUSA-N
MW270.29 g/mol
LogP0.91
Rot. Bonds2

About (3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 126282459) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID126282459
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name(3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccccn3)C(=O)[C@H]12
InChIInChI=1S/C15H14N2O3/c1-15-6-5-10(20-15)11-12(15)14(19)17(13(11)18)8-9-4-2-3-7-16-9/h2-7,10-12H,8H2,1H3/t10-,11-,12+,15+/m1/s1
InChIKeyPIUYAKKWZBNDBA-FJJYHAOUSA-N
XLogP0.91
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 126282459) is (3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccccn3)C(=O)[C@H]12.
What is the InChIKey of (3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is PIUYAKKWZBNDBA-FJJYHAOUSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-15-6-5-10(20-15)11-12(15)14(19)17(13(11)18)8-9-4-2-3-7-16-9/h2-7,10-12H,8H2,1H3/t10-,11-,12+,15+/m1/s1.
What are the key properties of (3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 270.29 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 126282459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).