ethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate

C23H23N5O5 — CID 98196980

IUPACethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]21
InChIInChI=1S/C23H23N5O5/c1-4-33-23(32)16-7-5-6-8-17(16)24-18(29)12-27-20-19(25-26-27)21(30)28(22(20)31)15-10-13(2)9-14(3)11-15/h5-11,19-20H,4,12H2,1-3H3,(H,24,29)/t19-,20+/m0/s1
InChIKeyXLOVKIKKBWMGFL-VQTJNVASSA-N
MW449.47 g/mol
LogP2.41
Rot. Bonds6

About ethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate

ethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate (PubChem CID 98196980) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is ethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
PubChem CID98196980
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Nameethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]21
InChIInChI=1S/C23H23N5O5/c1-4-33-23(32)16-7-5-6-8-17(16)24-18(29)12-27-20-19(25-26-27)21(30)28(22(20)31)15-10-13(2)9-14(3)11-15/h5-11,19-20H,4,12H2,1-3H3,(H,24,29)/t19-,20+/m0/s1
InChIKeyXLOVKIKKBWMGFL-VQTJNVASSA-N
XLogP2.41
TPSA120.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
CID 41171407
methyl 2-[[2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
CID 51390780
methyl 2-[[2-[(3aS,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
CID 98310675
N-(2-methylphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 20852277
2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 7385837
ethyl 4-[[2-[(3aS,6aS)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
CID 51390653
2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 7245457
2-[(3aS,6aR)-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 41171013
2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 98186936
2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 16824492
2-[(3aS,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 7385852
N-(3,5-dimethylphenyl)-2-[5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18590862

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate (CID 98196980) is ethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN1N=N[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]21.
What is the InChIKey of ethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The InChIKey is XLOVKIKKBWMGFL-VQTJNVASSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-4-33-23(32)16-7-5-6-8-17(16)24-18(29)12-27-20-19(25-26-27)21(30)28(22(20)31)15-10-13(2)9-14(3)11-15/h5-11,19-20H,4,12H2,1-3H3,(H,24,29)/t19-,20+/m0/s1.
What are the key properties of ethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate has a molecular weight of 449.47 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 98196980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).