2-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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

C33H21ClN6O5 — CID 169409790

IUPAC2-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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)N1c1ccc(Cl)cc1)C(c1nc(-c3cccnc3)no1)N(N1C(=O)c3ccccc3C1=O)C2c1ccccc1
InChIInChI=1S/C33H21ClN6O5/c34-20-12-14-21(15-13-20)38-32(43)24-25(33(38)44)27(29-36-28(37-45-29)19-9-6-16-35-17-19)39(26(24)18-7-2-1-3-8-18)40-30(41)22-10-4-5-11-23(22)31(40)42/h1-17,24-27H
InChIKeyDWVCBQVSVSJQGH-UHFFFAOYSA-N
MW617.02 g/mol
LogP4.90
Rot. Bonds5

About 2-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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 169409790) has the molecular formula C33H21ClN6O5 and a molecular weight of 617.02 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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 CID169409790
Molecular FormulaC33H21ClN6O5
Molecular Weight617.02 g/mol
Exact Mass616.13
IUPAC Name2-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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)N1c1ccc(Cl)cc1)C(c1nc(-c3cccnc3)no1)N(N1C(=O)c3ccccc3C1=O)C2c1ccccc1
InChIInChI=1S/C33H21ClN6O5/c34-20-12-14-21(15-13-20)38-32(43)24-25(33(38)44)27(29-36-28(37-45-29)19-9-6-16-35-17-19)39(26(24)18-7-2-1-3-8-18)40-30(41)22-10-4-5-11-23(22)31(40)42/h1-17,24-27H
InChIKeyDWVCBQVSVSJQGH-UHFFFAOYSA-N
XLogP4.90
TPSA129.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.02
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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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Related Compounds

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
2-[1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-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 169409796
2-[2-phenyl-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aziridin-1-yl]isoindole-1,3-dione
CID 169409659
(3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124711976
(3R,3aR,6aR)-5-(4-chlorophenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7460983
5-[5-(3-chlorophenyl)pyrazolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 75975201
phenyl-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 92573988
4,7,11,14-tetrakis(4-chlorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 3895923
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11915068
(4S)-1-(3-fluoro-4-methylphenyl)-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 41015242
(4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
CID 69282171
5-(2,4-dichlorophenyl)-3-pyridin-3-yl-1,2,4-oxadiazole
CID 699599

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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 169409790) is 2-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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)N1c1ccc(Cl)cc1)C(c1nc(-c3cccnc3)no1)N(N1C(=O)c3ccccc3C1=O)C2c1ccccc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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 DWVCBQVSVSJQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21ClN6O5/c34-20-12-14-21(15-13-20)38-32(43)24-25(33(38)44)27(29-36-28(37-45-29)19-9-6-16-35-17-19)39(26(24)18-7-2-1-3-8-18)40-30(41)22-10-4-5-11-23(22)31(40)42/h1-17,24-27H.
What are the key properties of 2-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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 617.02 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-4,6-dioxo-1-phenyl-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 169409790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).