2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C24H22BrClN2O3 — CID 58438228

About 2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58438228) has the molecular formula C24H22BrClN2O3 and a molecular weight of 501.81 g/mol. Its IUPAC name is 2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 58438228
• Molecular Formula: C24H22BrClN2O3
• Molecular Weight: 501.81 g/mol
• Exact Mass: 500.05
• IUPAC Name: 2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(Br)nc1)C(=O)C2
• InChI: InChI=1S/C24H22BrClN2O3/c1-14(2)31-21-12-19-16(10-20(21)30-3)11-23(29)28(18-8-9-22(25)27-13-18)24(19)15-4-6-17(26)7-5-15/h4-10,12-14,24H,11H2,1-3H3
• InChIKey: NPPJZVWHLWNZBA-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.81
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58438228) is 2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(Br)nc1)C(=O)C2.

What is the InChIKey of 2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is NPPJZVWHLWNZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN2O3/c1-14(2)31-21-12-19-16(10-20(21)30-3)11-23(29)28(18-8-9-22(25)27-13-18)24(19)15-4-6-17(26)7-5-15/h4-10,12-14,24H,11H2,1-3H3.

What are the key properties of 2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 501.81 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-bromo-3-pyridinyl)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).