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

C22H20ClN5O6 — CID 41171236

About 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

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 (PubChem CID 41171236) has the molecular formula C22H20ClN5O6 and a molecular weight of 485.88 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 41171236
• Molecular Formula: C22H20ClN5O6
• Molecular Weight: 485.88 g/mol
• Exact Mass: 485.11
• IUPAC Name: 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
• SMILES: CCOC(=O)c1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@H]32)c1
• InChI: InChI=1S/C22H20ClN5O6/c1-3-34-22(32)12-5-4-6-13(9-12)24-17(29)11-27-19-18(25-26-27)20(30)28(21(19)31)14-7-8-16(33-2)15(23)10-14/h4-10,18-19H,3,11H2,1-2H3,(H,24,29)/t18-,19-/m0/s1
• InChIKey: YVKUXVMXNSIXHI-OALUTQOASA-N
• XLogP: 2.46
• TPSA: 129.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.88
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1cccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(Cl)c4)C(=O)[C@H]32)c1.

What is the InChIKey of 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?

The InChIKey is YVKUXVMXNSIXHI-OALUTQOASA-N. The full InChI is InChI=1S/C22H20ClN5O6/c1-3-34-22(32)12-5-4-6-13(9-12)24-17(29)11-27-19-18(25-26-27)20(30)28(21(19)31)14-7-8-16(33-2)15(23)10-14/h4-10,18-19H,3,11H2,1-2H3,(H,24,29)/t18-,19-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 485.88 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 41171236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).