2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide

C22H25Cl2N3O4 — CID 132676851

About 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132676851) has the molecular formula C22H25Cl2N3O4 and a molecular weight of 466.37 g/mol. Its IUPAC name is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
• PubChem CID: 132676851
• Molecular Formula: C22H25Cl2N3O4
• Molecular Weight: 466.37 g/mol
• Exact Mass: 465.12
• IUPAC Name: 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
• SMILES: CNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
• InChI: InChI=1S/C22H25Cl2N3O4/c1-13(20(29)25-2)27(12-14-7-8-15(23)11-18(14)24)19(28)9-10-26-21(30)16-5-3-4-6-17(16)22(26)31/h3-4,7-8,11,13,16-17H,5-6,9-10,12H2,1-2H3,(H,25,29)/t13?,16-,17+
• InChIKey: YVYDMNYYMRYVAJ-FUCXHRTASA-N
• XLogP: 2.80
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.37
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?

The IUPAC name of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide (CID 132676851) is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide.

What is the SMILES notation for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?

The canonical SMILES for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.

What is the InChIKey of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?

The InChIKey is YVYDMNYYMRYVAJ-FUCXHRTASA-N. The full InChI is InChI=1S/C22H25Cl2N3O4/c1-13(20(29)25-2)27(12-14-7-8-15(23)11-18(14)24)19(28)9-10-26-21(30)16-5-3-4-6-17(16)22(26)31/h3-4,7-8,11,13,16-17H,5-6,9-10,12H2,1-2H3,(H,25,29)/t13?,16-,17+.

What are the key properties of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide?

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 466.37 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132676851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).