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

C22H21N5O5 — CID 98175909

IUPACmethyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]32)cc1
InChIInChI=1S/C22H21N5O5/c1-12-4-9-16(10-13(12)2)27-20(29)18-19(21(27)30)26(25-24-18)11-17(28)23-15-7-5-14(6-8-15)22(31)32-3/h4-10,18-19H,11H2,1-3H3,(H,23,28)/t18-,19-/m0/s1
InChIKeyNDWPKLAUBYQPOC-OALUTQOASA-N
MW435.44 g/mol
LogP2.02
Rot. Bonds5

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

methyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate (PubChem CID 98175909) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is methyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
PubChem CID98175909
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Namemethyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]32)cc1
InChIInChI=1S/C22H21N5O5/c1-12-4-9-16(10-13(12)2)27-20(29)18-19(21(27)30)26(25-24-18)11-17(28)23-15-7-5-14(6-8-15)22(31)32-3/h4-10,18-19H,11H2,1-3H3,(H,23,28)/t18-,19-/m0/s1
InChIKeyNDWPKLAUBYQPOC-OALUTQOASA-N
XLogP2.02
TPSA120.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(3aS,6aR)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 7246175
methyl 3-[(3aS,6aR)-3-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-5-yl]benzoate
CID 98370224
N-(4-bromophenyl)-2-[5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 20852338
2-[(3aR,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-fluorophenyl)acetamide
CID 92734512
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
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
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
ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
CID 41171278
2-[(3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 7245386
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
2-[(3aR,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 7385839
2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide
CID 98047007

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The IUPAC name of 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) is methyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]32)cc1.
What is the InChIKey of methyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The InChIKey is NDWPKLAUBYQPOC-OALUTQOASA-N. The full InChI is InChI=1S/C22H21N5O5/c1-12-4-9-16(10-13(12)2)27-20(29)18-19(21(27)30)26(25-24-18)11-17(28)23-15-7-5-14(6-8-15)22(31)32-3/h4-10,18-19H,11H2,1-3H3,(H,23,28)/t18-,19-/m0/s1.
What are the key properties of methyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
methyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate has a molecular weight of 435.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 98175909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).