2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

C19H17ClN4O4 — CID 3458284

About 2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide

2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (PubChem CID 3458284) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• PubChem CID: 3458284
• Molecular Formula: C19H17ClN4O4
• Molecular Weight: 400.82 g/mol
• Exact Mass: 400.09
• IUPAC Name: 2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide
• SMILES: Cc1ccc(N2C(=O)C3ON(CC(N)=O)C(c4ccccn4)C3C2=O)cc1Cl
• InChI: InChI=1S/C19H17ClN4O4/c1-10-5-6-11(8-12(10)20)24-18(26)15-16(13-4-2-3-7-22-13)23(9-14(21)25)28-17(15)19(24)27/h2-8,15-17H,9H2,1H3,(H2,21,25)
• InChIKey: DZULPLPGQYSQER-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 105.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.82
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The IUPAC name of 2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide (CID 3458284) is 2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide.

What is the SMILES notation for 2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The canonical SMILES for 2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is Cc1ccc(N2C(=O)C3ON(CC(N)=O)C(c4ccccn4)C3C2=O)cc1Cl.

What is the InChIKey of 2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

The InChIKey is DZULPLPGQYSQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-10-5-6-11(8-12(10)20)24-18(26)15-16(13-4-2-3-7-22-13)23(9-14(21)25)28-17(15)19(24)27/h2-8,15-17H,9H2,1H3,(H2,21,25).

What are the key properties of 2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide?

2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide has a molecular weight of 400.82 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chloro-4-methylphenyl)-4,6-dioxo-3-pyridin-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-2-yl]acetamide is sourced from PubChem (CID 3458284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).