methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate

C27H26ClNO5 — CID 2017225

About methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate

methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate (PubChem CID 2017225) has the molecular formula C27H26ClNO5 and a molecular weight of 479.96 g/mol. Its IUPAC name is methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
• PubChem CID: 2017225
• Molecular Formula: C27H26ClNO5
• Molecular Weight: 479.96 g/mol
• Exact Mass: 479.15
• IUPAC Name: methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate
• SMILES: CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Cl)cc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2
• InChI: InChI=1S/C27H26ClNO5/c1-4-33-23-14-19-15-25(30)29(21-12-8-18(9-13-21)27(31)32-3)26(17-6-10-20(28)11-7-17)22(19)16-24(23)34-5-2/h6-14,16,26H,4-5,15H2,1-3H3/t26-/m1/s1
• InChIKey: QYAKQDXAJPJBIS-AREMUKBSSA-N
• XLogP: 5.60
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.96
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate?

The IUPAC name of methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate (CID 2017225) is methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate is CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Cl)cc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2.

What is the InChIKey of methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate?

The InChIKey is QYAKQDXAJPJBIS-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26ClNO5/c1-4-33-23-14-19-15-25(30)29(21-12-8-18(9-13-21)27(31)32-3)26(17-6-10-20(28)11-7-17)22(19)16-24(23)34-5-2/h6-14,16,26H,4-5,15H2,1-3H3/t26-/m1/s1.

What are the key properties of methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate?

methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate has a molecular weight of 479.96 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R)-1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate is sourced from PubChem (CID 2017225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).