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

C22H23N5O5 — CID 41434537

IUPAC2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCCc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(OC)c(OC)c4)[C@H]3C2=O)cc1
InChIInChI=1S/C22H23N5O5/c1-4-13-5-8-15(9-6-13)27-21(29)19-20(22(27)30)26(25-24-19)12-18(28)23-14-7-10-16(31-2)17(11-14)32-3/h5-11,19-20H,4,12H2,1-3H3,(H,23,28)/t19-,20-/m1/s1
InChIKeyGJYGAUGKTYFJKR-WOJBJXKFSA-N
MW437.46 g/mol
LogP2.20
Rot. Bonds7

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

2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 41434537) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID41434537
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCCc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(OC)c(OC)c4)[C@H]3C2=O)cc1
InChIInChI=1S/C22H23N5O5/c1-4-13-5-8-15(9-6-13)27-21(29)19-20(22(27)30)26(25-24-19)12-18(28)23-14-7-10-16(31-2)17(11-14)32-3/h5-11,19-20H,4,12H2,1-3H3,(H,23,28)/t19-,20-/m1/s1
InChIKeyGJYGAUGKTYFJKR-WOJBJXKFSA-N
XLogP2.20
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.20
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-[(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-[(3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 41170965
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-[(3aR,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 98175767
2-[5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 20855385
2-[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 98207986
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-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethylphenyl)acetamide
CID 98046182
2-[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide
CID 7028976
2-[(3aS,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluorophenyl)acetamide
CID 7028974
2-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 98175436
2-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 98207935

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide (CID 41434537) is 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide is CCc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(OC)c(OC)c4)[C@H]3C2=O)cc1.
What is the InChIKey of 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is GJYGAUGKTYFJKR-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-4-13-5-8-15(9-6-13)27-21(29)19-20(22(27)30)26(25-24-19)12-18(28)23-14-7-10-16(31-2)17(11-14)32-3/h5-11,19-20H,4,12H2,1-3H3,(H,23,28)/t19-,20-/m1/s1.
What are the key properties of 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 437.46 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 41434537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).