2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione

C33H22N6O5 — CID 169409788

IUPAC2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione
SMILESO=C1C2C(C(=O)N1c1ccccc1)C(c1nc(-c3cccnc3)no1)N(N1C(=O)c3ccccc3C1=O)C2c1ccccc1
InChIInChI=1S/C33H22N6O5/c40-30-22-15-7-8-16-23(22)31(41)39(30)38-26(19-10-3-1-4-11-19)24-25(33(43)37(32(24)42)21-13-5-2-6-14-21)27(38)29-35-28(36-44-29)20-12-9-17-34-18-20/h1-18,24-27H
InChIKeyODRIAAKFACAVAB-UHFFFAOYSA-N
MW582.58 g/mol
LogP4.25
Rot. Bonds5

About 2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione

2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione (PubChem CID 169409788) has the molecular formula C33H22N6O5 and a molecular weight of 582.58 g/mol. Its IUPAC name is 2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione
PubChem CID169409788
Molecular FormulaC33H22N6O5
Molecular Weight582.58 g/mol
Exact Mass582.17
IUPAC Name2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione
SMILESO=C1C2C(C(=O)N1c1ccccc1)C(c1nc(-c3cccnc3)no1)N(N1C(=O)c3ccccc3C1=O)C2c1ccccc1
InChIInChI=1S/C33H22N6O5/c40-30-22-15-7-8-16-23(22)31(41)39(30)38-26(19-10-3-1-4-11-19)24-25(33(43)37(32(24)42)21-13-5-2-6-14-21)27(38)29-35-28(36-44-29)20-12-9-17-34-18-20/h1-18,24-27H
InChIKeyODRIAAKFACAVAB-UHFFFAOYSA-N
XLogP4.25
TPSA129.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione (CID 169409788) is 2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione is O=C1C2C(C(=O)N1c1ccccc1)C(c1nc(-c3cccnc3)no1)N(N1C(=O)c3ccccc3C1=O)C2c1ccccc1.
What is the InChIKey of 2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione?
The InChIKey is ODRIAAKFACAVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N6O5/c40-30-22-15-7-8-16-23(22)31(41)39(30)38-26(19-10-3-1-4-11-19)24-25(33(43)37(32(24)42)21-13-5-2-6-14-21)27(38)29-35-28(36-44-29)20-12-9-17-34-18-20/h1-18,24-27H.
What are the key properties of 2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione?
2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione has a molecular weight of 582.58 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dioxo-1,5-diphenyl-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 169409788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).