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

C21H19N5O5 — CID 51390780

IUPACmethyl 2-[[2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
InChIInChI=1S/C21H19N5O5/c1-12-7-9-13(10-8-12)26-19(28)17-18(20(26)29)25(24-23-17)11-16(27)22-15-6-4-3-5-14(15)21(30)31-2/h3-10,17-18H,11H2,1-2H3,(H,22,27)/t17-,18+/m1/s1
InChIKeyQQBAHDQDWAKECP-MSOLQXFVSA-N
MW421.41 g/mol
LogP1.71
Rot. Bonds5

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

methyl 2-[[2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate (PubChem CID 51390780) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is methyl 2-[[2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
PubChem CID51390780
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Namemethyl 2-[[2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
InChIInChI=1S/C21H19N5O5/c1-12-7-9-13(10-8-12)26-19(28)17-18(20(26)29)25(24-23-17)11-16(27)22-15-6-4-3-5-14(15)21(30)31-2/h3-10,17-18H,11H2,1-2H3,(H,22,27)/t17-,18+/m1/s1
InChIKeyQQBAHDQDWAKECP-MSOLQXFVSA-N
XLogP1.71
TPSA120.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

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
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
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
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,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 7245702
N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18591067
N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 20852292
N-(2,4-dichlorophenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 20852281
2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-dichlorophenyl)acetamide
CID 98046320
2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide
CID 98046217
2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 7245457
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The IUPAC name of 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) is methyl 2-[[2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1N=N[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21.
What is the InChIKey of methyl 2-[[2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The InChIKey is QQBAHDQDWAKECP-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-12-7-9-13(10-8-12)26-19(28)17-18(20(26)29)25(24-23-17)11-16(27)22-15-6-4-3-5-14(15)21(30)31-2/h3-10,17-18H,11H2,1-2H3,(H,22,27)/t17-,18+/m1/s1.
What are the key properties of methyl 2-[[2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
methyl 2-[[2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate has a molecular weight of 421.41 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3aS,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 51390780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).