2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

C38H31N3O4 — CID 98063589

About 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (PubChem CID 98063589) has the molecular formula C38H31N3O4 and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
• PubChem CID: 98063589
• Molecular Formula: C38H31N3O4
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.23
• IUPAC Name: 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
• SMILES: C[C@@H]1C[C@@H](N(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)c2ccccc2)c2ccccc2N1C(=O)Cc1ccccc1
• InChI: InChI=1S/C38H31N3O4/c1-25-22-33(29-18-8-9-21-32(29)40(25)34(42)23-26-12-4-2-5-13-26)41(28-16-6-3-7-17-28)35(43)24-39-37(44)30-19-10-14-27-15-11-20-31(36(27)30)38(39)45/h2-21,25,33H,22-24H2,1H3/t25-,33-/m1/s1
• InChIKey: CBRGRSDVXRRNIG-INJOXJOKSA-N
• XLogP: 6.58
• TPSA: 78.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?

The IUPAC name of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (CID 98063589) is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.

What is the SMILES notation for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?

The canonical SMILES for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is C[C@@H]1C[C@@H](N(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)c2ccccc2)c2ccccc2N1C(=O)Cc1ccccc1.

What is the InChIKey of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?

The InChIKey is CBRGRSDVXRRNIG-INJOXJOKSA-N. The full InChI is InChI=1S/C38H31N3O4/c1-25-22-33(29-18-8-9-21-32(29)40(25)34(42)23-26-12-4-2-5-13-26)41(28-16-6-3-7-17-28)35(43)24-39-37(44)30-19-10-14-27-15-11-20-31(36(27)30)38(39)45/h2-21,25,33H,22-24H2,1H3/t25-,33-/m1/s1.

What are the key properties of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?

2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide has a molecular weight of 593.68 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R,4R)-2-methyl-1-(2-phenylacetyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 98063589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).