2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

C21H21N3O6 — CID 3330216

IUPAC2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
SMILESCOc1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2CC(N)=O)cc1OC
InChIInChI=1S/C21H21N3O6/c1-28-14-9-8-12(10-15(14)29-2)18-17-19(30-23(18)11-16(22)25)21(27)24(20(17)26)13-6-4-3-5-7-13/h3-10,17-19H,11H2,1-2H3,(H2,22,25)
InChIKeyLGDILCQZTUWTFN-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.04
Rot. Bonds6

About 2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (PubChem CID 3330216) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
PubChem CID3330216
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
SMILESCOc1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2CC(N)=O)cc1OC
InChIInChI=1S/C21H21N3O6/c1-28-14-9-8-12(10-15(14)29-2)18-17-19(30-23(18)11-16(22)25)21(27)24(20(17)26)13-6-4-3-5-7-13/h3-10,17-19H,11H2,1-2H3,(H2,22,25)
InChIKeyLGDILCQZTUWTFN-UHFFFAOYSA-N
XLogP1.04
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 4985476
2-[3-(3,4-dihydroxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3702008
2-[5-(4-ethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3702004
2-[3-(4-tert-butylphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3859666
2-[3-(3,5-dihydroxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3859452
2-[5-(3-chloro-4-methylphenyl)-3-(3-hydroxy-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3702006
2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3726912
(3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92537096
[4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate
CID 92541373
2-[3-(3,4-dimethylphenyl)-5-(2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3859471
2-(4,6-dioxo-5-phenyl-3-quinolin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl)acetamide
CID 3573183
2-[5-(4-bromophenyl)-3-[3-(4-methoxyphenoxy)phenyl]-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
CID 3513235

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (CID 3330216) is 2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is COc1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3ON2CC(N)=O)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
The InChIKey is LGDILCQZTUWTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-28-14-9-8-12(10-15(14)29-2)18-17-19(30-23(18)11-16(22)25)21(27)24(20(17)26)13-6-4-3-5-7-13/h3-10,17-19H,11H2,1-2H3,(H2,22,25).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?
2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide has a molecular weight of 411.41 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is sourced from PubChem (CID 3330216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).