methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate

C22H22N4O5 — CID 98208372

IUPACmethyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate
SMILESCCc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3cc(C(=O)OC)ccc3OC)C2=O)cc1
InChIInChI=1S/C22H22N4O5/c1-4-13-5-8-16(9-6-13)26-20(27)18-19(21(26)28)25(24-23-18)12-15-11-14(22(29)31-3)7-10-17(15)30-2/h5-11,18-19H,4,12H2,1-3H3/t18-,19+/m1/s1
InChIKeyUXEYPMZMRIGTPL-MOPGFXCFSA-N
MW422.44 g/mol
LogP2.54
Rot. Bonds6

About methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate

methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate (PubChem CID 98208372) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate
PubChem CID98208372
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Namemethyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate
SMILESCCc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3cc(C(=O)OC)ccc3OC)C2=O)cc1
InChIInChI=1S/C22H22N4O5/c1-4-13-5-8-16(9-6-13)26-20(27)18-19(21(26)28)25(24-23-18)12-15-11-14(22(29)31-3)7-10-17(15)30-2/h5-11,18-19H,4,12H2,1-3H3/t18-,19+/m1/s1
InChIKeyUXEYPMZMRIGTPL-MOPGFXCFSA-N
XLogP2.54
TPSA100.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate with MolForge

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Related Compounds

methyl 3-[[5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate
CID 20855415
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
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
(3aS,6aS)-5-(3,4-dimethylphenyl)-3-[(4-ethylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7245928
(3aR,6aR)-5-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 92734537
(3aS,6aS)-3-[(3-bromo-4-methoxyphenyl)methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98187055
3-benzyl-5-(3,4-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 20855451
(3aS,6aS)-3-benzyl-5-(3-chloro-4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7246021
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
(3aS,6aR)-5-(3-chloro-4-methoxyphenyl)-3-[(2-methylphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 7246028
methyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
CID 98175909
(3aR,6aR)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 41287081

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate (CID 98208372) is methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate is CCc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3cc(C(=O)OC)ccc3OC)C2=O)cc1.
What is the InChIKey of methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate?
The InChIKey is UXEYPMZMRIGTPL-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-4-13-5-8-16(9-6-13)26-20(27)18-19(21(26)28)25(24-23-18)12-15-11-14(22(29)31-3)7-10-17(15)30-2/h5-11,18-19H,4,12H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate?
methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate has a molecular weight of 422.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]methyl]-4-methoxybenzoate is sourced from PubChem (CID 98208372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).