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

C23H23N5O7 — CID 41171407

IUPACethyl 2-[[2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-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(c3ccc(OC)c(OC)c3)C(=O)[C@H]21
InChIInChI=1S/C23H23N5O7/c1-4-35-23(32)14-7-5-6-8-15(14)24-18(29)12-27-20-19(25-26-27)21(30)28(22(20)31)13-9-10-16(33-2)17(11-13)34-3/h5-11,19-20H,4,12H2,1-3H3,(H,24,29)/t19-,20-/m0/s1
InChIKeyHPBOGEUOANLHDI-PMACEKPBSA-N
MW481.47 g/mol
LogP1.81
Rot. Bonds8

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

ethyl 2-[[2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate (PubChem CID 41171407) has the molecular formula C23H23N5O7 and a molecular weight of 481.47 g/mol. Its IUPAC name is ethyl 2-[[2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
PubChem CID41171407
Molecular FormulaC23H23N5O7
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Nameethyl 2-[[2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-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(c3ccc(OC)c(OC)c3)C(=O)[C@H]21
InChIInChI=1S/C23H23N5O7/c1-4-35-23(32)14-7-5-6-8-15(14)24-18(29)12-27-20-19(25-26-27)21(30)28(22(20)31)13-9-10-16(33-2)17(11-13)34-3/h5-11,19-20H,4,12H2,1-3H3,(H,24,29)/t19-,20-/m0/s1
InChIKeyHPBOGEUOANLHDI-PMACEKPBSA-N
XLogP1.81
TPSA139.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-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-[(3aR,6aS)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
CID 98196980
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,6aR)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,6-dimethylphenyl)acetamide
CID 41171376
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
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-[(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
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-(2,5-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18591354
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
ethyl 3-[[2-[(3aS,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
CID 41171236
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The IUPAC name of 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) is ethyl 2-[[2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-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(c3ccc(OC)c(OC)c3)C(=O)[C@H]21.
What is the InChIKey of ethyl 2-[[2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The InChIKey is HPBOGEUOANLHDI-PMACEKPBSA-N. The full InChI is InChI=1S/C23H23N5O7/c1-4-35-23(32)14-7-5-6-8-15(14)24-18(29)12-27-20-19(25-26-27)21(30)28(22(20)31)13-9-10-16(33-2)17(11-13)34-3/h5-11,19-20H,4,12H2,1-3H3,(H,24,29)/t19-,20-/m0/s1.
What are the key properties of ethyl 2-[[2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate has a molecular weight of 481.47 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3aS,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41171407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).