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

C22H22ClN5O7 — CID 51444017

About 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

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 (PubChem CID 51444017) has the molecular formula C22H22ClN5O7 and a molecular weight of 503.90 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 51444017
• Molecular Formula: C22H22ClN5O7
• Molecular Weight: 503.90 g/mol
• Exact Mass: 503.12
• IUPAC Name: 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
• SMILES: COc1cc(OC)c(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(OC)c4)C(=O)[C@@H]32)cc1Cl
• InChI: InChI=1S/C22H22ClN5O7/c1-32-14-6-5-11(7-17(14)35-4)28-21(30)19-20(22(28)31)27(26-25-19)10-18(29)24-13-8-12(23)15(33-2)9-16(13)34-3/h5-9,19-20H,10H2,1-4H3,(H,24,29)/t19-,20+/m0/s1
• InChIKey: APNNFEGALBKCDV-VQTJNVASSA-N
• XLogP: 2.31
• TPSA: 131.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.90
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(OC)c(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(OC)c(OC)c4)C(=O)[C@@H]32)cc1Cl.

What is the InChIKey of 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?

The InChIKey is APNNFEGALBKCDV-VQTJNVASSA-N. The full InChI is InChI=1S/C22H22ClN5O7/c1-32-14-6-5-11(7-17(14)35-4)28-21(30)19-20(22(28)31)27(26-25-19)10-18(29)24-13-8-12(23)15(33-2)9-16(13)34-3/h5-9,19-20H,10H2,1-4H3,(H,24,29)/t19-,20+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 503.90 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 51444017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).