[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C24H19Cl2N3O5 — CID 25337981

About [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 25337981) has the molecular formula C24H19Cl2N3O5 and a molecular weight of 500.34 g/mol. Its IUPAC name is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
• PubChem CID: 25337981
• Molecular Formula: C24H19Cl2N3O5
• Molecular Weight: 500.34 g/mol
• Exact Mass: 499.07
• IUPAC Name: [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
• SMILES: C[C@H](OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)Nc1ncc(Cl)cc1Cl
• InChI: InChI=1S/C24H19Cl2N3O5/c1-13(22(31)28-21-18(26)11-15(25)12-27-21)34-19(30)9-4-10-29-23(32)16-7-2-5-14-6-3-8-17(20(14)16)24(29)33/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,27,28,31)/t13-/m0/s1
• InChIKey: QYNLZEGIMKYSQM-ZDUSSCGKSA-N
• XLogP: 4.49
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.34
LogP ≤ 5	4.49
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 [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?

The IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 25337981) is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

What is the SMILES notation for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?

The canonical SMILES for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is C[C@H](OC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)Nc1ncc(Cl)cc1Cl.

What is the InChIKey of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?

The InChIKey is QYNLZEGIMKYSQM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19Cl2N3O5/c1-13(22(31)28-21-18(26)11-15(25)12-27-21)34-19(30)9-4-10-29-23(32)16-7-2-5-14-6-3-8-17(20(14)16)24(29)33/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,27,28,31)/t13-/m0/s1.

What are the key properties of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 500.34 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 25337981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).