2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide

C22H23N5O5 — CID 41171376

IUPAC2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3c(C)cccc3C)C2=O)cc1OC
InChIInChI=1S/C22H23N5O5/c1-12-6-5-7-13(2)18(12)23-17(28)11-26-20-19(24-25-26)21(29)27(22(20)30)14-8-9-15(31-3)16(10-14)32-4/h5-10,19-20H,11H2,1-4H3,(H,23,28)/t19-,20+/m1/s1
InChIKeyOIARBKWZGGVYJN-UXHICEINSA-N
MW437.46 g/mol
LogP2.25
Rot. Bonds6

About 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide

2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 41171376) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID41171376
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3c(C)cccc3C)C2=O)cc1OC
InChIInChI=1S/C22H23N5O5/c1-12-6-5-7-13(2)18(12)23-17(28)11-26-20-19(24-25-26)21(29)27(22(20)30)14-8-9-15(31-3)16(10-14)32-4/h5-10,19-20H,11H2,1-4H3,(H,23,28)/t19-,20+/m1/s1
InChIKeyOIARBKWZGGVYJN-UXHICEINSA-N
XLogP2.25
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 41171382
2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 41171385
2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide
CID 7246237
2-[(3aS,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 41171210
2-[(3aR,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 98175767
N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 16956295
2-[(3aR,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 51444017
2-[(3aR,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide
CID 98175781
2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 51467255
2-[(3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 98175631
2-[(3aS,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 41171181
2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 98204108

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide (CID 41171376) is 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide is COc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3c(C)cccc3C)C2=O)cc1OC.
What is the InChIKey of 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is OIARBKWZGGVYJN-UXHICEINSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-12-6-5-7-13(2)18(12)23-17(28)11-26-20-19(24-25-26)21(29)27(22(20)30)14-8-9-15(31-3)16(10-14)32-4/h5-10,19-20H,11H2,1-4H3,(H,23,28)/t19-,20+/m1/s1.
What are the key properties of 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 437.46 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 41171376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).