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

C21H21N5O5 — CID 51469065

IUPAC2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C21H21N5O5/c1-3-31-16-8-4-13(5-9-16)22-17(27)12-25-19-18(23-24-25)20(28)26(21(19)29)14-6-10-15(30-2)11-7-14/h4-11,18-19H,3,12H2,1-2H3,(H,22,27)/t18-,19-/m1/s1
InChIKeyLNARJVUSSGFAFN-RTBURBONSA-N
MW423.43 g/mol
LogP2.03
Rot. Bonds7

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

2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 51469065) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID51469065
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Name2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C21H21N5O5/c1-3-31-16-8-4-13(5-9-16)22-17(27)12-25-19-18(23-24-25)20(28)26(21(19)29)14-6-10-15(30-2)11-7-14/h4-11,18-19H,3,12H2,1-2H3,(H,22,27)/t18-,19-/m1/s1
InChIKeyLNARJVUSSGFAFN-RTBURBONSA-N
XLogP2.03
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.03
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,6aR)-5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 7245498
N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18591067
2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 7245702
2-[5-(4-ethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 20855388
2-[(3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 98203507
N-(4-bromophenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 75528043
2-[(3aS,6aS)-4,6-dioxo-5-(4-propan-2-ylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 98208054
2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 41171283
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-[(3aS,6aS)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 98207935
2-[(3aR,6aR)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 92762730
2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 71821101

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide (CID 51469065) is 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]32)cc1.
What is the InChIKey of 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is LNARJVUSSGFAFN-RTBURBONSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-3-31-16-8-4-13(5-9-16)22-17(27)12-25-19-18(23-24-25)20(28)26(21(19)29)14-6-10-15(30-2)11-7-14/h4-11,18-19H,3,12H2,1-2H3,(H,22,27)/t18-,19-/m1/s1.
What are the key properties of 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide?
2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 423.43 g/mol, XLogP of 2.03, 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-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 51469065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).