[[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

C18H17N3O8 — CID 126301405

IUPAC[[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)nn1
InChIInChI=1S/C18H17N3O8/c1-8(22)27-17(28-9(2)23)18-7-6-10(29-18)13-14(18)16(25)21(15(13)24)11-4-5-12(26-3)20-19-11/h4-7,10,13-14,17H,1-3H3/t10-,13-,14+,18-/m1/s1
InChIKeyDLGNAAJTKCRCTL-GAMKEXDWSA-N
MW403.35 g/mol
LogP-0.25
Rot. Bonds5

About [[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

[[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 126301405) has the molecular formula C18H17N3O8 and a molecular weight of 403.35 g/mol. Its IUPAC name is [[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID126301405
Molecular FormulaC18H17N3O8
Molecular Weight403.35 g/mol
Exact Mass403.10
IUPAC Name[[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)nn1
InChIInChI=1S/C18H17N3O8/c1-8(22)27-17(28-9(2)23)18-7-6-10(29-18)13-14(18)16(25)21(15(13)24)11-4-5-12(26-3)20-19-11/h4-7,10,13-14,17H,1-3H3/t10-,13-,14+,18-/m1/s1
InChIKeyDLGNAAJTKCRCTL-GAMKEXDWSA-N
XLogP-0.25
TPSA134.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate with MolForge

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Related Compounds

[[(3aS,4R,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100855942
[[(3aS,4R,7R,7aR)-2-(4-bromophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 99723660
[[(3aS,4S,7R,7aR)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 7371118
[[(3aS,4S,7R,7aS)-2-(4-fluorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 41032177
methyl 4-[7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 6615653
methyl 4-[(3aS,4S,7R,7aS)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 41032054
[[(3aR,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126298166
4-[(3aR,4R,7R,7aS)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 100806762
[[(3aR,4S,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 41032065
[[(3aS,4R,7S,7aR)-2-(3,4-dimethylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 1333874
[[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 6980834
[[(3aS,4S,7R,7aS)-1,3-dioxo-2-(4-phenyldiazenylphenyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126294318

Frequently Asked Questions

What is the IUPAC name of [[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (CID 126301405) is [[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C(OC(C)=O)OC(C)=O)C=C[C@H]3O2)nn1.
What is the InChIKey of [[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is DLGNAAJTKCRCTL-GAMKEXDWSA-N. The full InChI is InChI=1S/C18H17N3O8/c1-8(22)27-17(28-9(2)23)18-7-6-10(29-18)13-14(18)16(25)21(15(13)24)11-4-5-12(26-3)20-19-11/h4-7,10,13-14,17H,1-3H3/t10-,13-,14+,18-/m1/s1.
What are the key properties of [[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 403.35 g/mol, XLogP of -0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,4R,7R,7aS)-2-(6-methoxypyridazin-3-yl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 126301405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).