[[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

C19H18N2O7 — CID 126283455

IUPAC[[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccccn3)C(=O)[C@H]12
InChIInChI=1S/C19H18N2O7/c1-10(22)26-18(27-11(2)23)19-7-6-13(28-19)14-15(19)17(25)21(16(14)24)9-12-5-3-4-8-20-12/h3-8,13-15,18H,9H2,1-2H3/t13-,14-,15+,19+/m1/s1
InChIKeyAOYCYMOMLKBUFN-CUYVQJCZSA-N
MW386.36 g/mol
LogP0.34
Rot. Bonds5

About [[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

[[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 126283455) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is [[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID126283455
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name[[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccccn3)C(=O)[C@H]12
InChIInChI=1S/C19H18N2O7/c1-10(22)26-18(27-11(2)23)19-7-6-13(28-19)14-15(19)17(25)21(16(14)24)9-12-5-3-4-8-20-12/h3-8,13-15,18H,9H2,1-2H3/t13-,14-,15+,19+/m1/s1
InChIKeyAOYCYMOMLKBUFN-CUYVQJCZSA-N
XLogP0.34
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate with MolForge

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Related Compounds

[[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 40521547
(3aS,4R,7S,7aR)-7-methyl-2-(pyridin-2-ylmethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126282459
[[(3aS,4R,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100855942
[[(3aS,4S,7R,7aS)-1,3-dioxo-2-(4-phenyldiazenylphenyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126294318
ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 98205383
[[(3aS,4R,7R,7aR)-2-(4-bromophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 99723660
[[(3aS,4R,7S,7aR)-2-(3,4-dimethylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 1333874
[[(3aS,4S,7R,7aR)-2-(4-bromo-3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126300710
[[(3aR,4R,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98204366
(3aR,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852
3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3718751
[[(3aS,4R,7S,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 11897524

Frequently Asked Questions

What is the IUPAC name of [[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (CID 126283455) is [[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccccn3)C(=O)[C@H]12.
What is the InChIKey of [[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is AOYCYMOMLKBUFN-CUYVQJCZSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-10(22)26-18(27-11(2)23)19-7-6-13(28-19)14-15(19)17(25)21(16(14)24)9-12-5-3-4-8-20-12/h3-8,13-15,18H,9H2,1-2H3/t13-,14-,15+,19+/m1/s1.
What are the key properties of [[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 386.36 g/mol, XLogP of 0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 126283455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).