1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one

C33H39ClN2O5 — CID 58437764

About 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 58437764) has the molecular formula C33H39ClN2O5 and a molecular weight of 579.14 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one
• PubChem CID: 58437764
• Molecular Formula: C33H39ClN2O5
• Molecular Weight: 579.14 g/mol
• Exact Mass: 578.25
• IUPAC Name: 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one
• SMILES: CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCCCN1CCOCC1)C(=O)C2
• InChI: InChI=1S/C33H39ClN2O5/c1-4-39-30-20-25-21-32(37)36(33(24-8-10-26(34)11-9-24)27(25)22-31(30)40-5-2)28-12-7-23(3)19-29(28)41-16-6-13-35-14-17-38-18-15-35/h7-12,19-20,22,33H,4-6,13-18,21H2,1-3H3
• InChIKey: KBSIRPIXPFGKMT-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 60.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.14
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one (CID 58437764) is 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCCCN1CCOCC1)C(=O)C2.

What is the InChIKey of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one?

The InChIKey is KBSIRPIXPFGKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN2O5/c1-4-39-30-20-25-21-32(37)36(33(24-8-10-26(34)11-9-24)27(25)22-31(30)40-5-2)28-12-7-23(3)19-29(28)41-16-6-13-35-14-17-38-18-15-35/h7-12,19-20,22,33H,4-6,13-18,21H2,1-3H3.

What are the key properties of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one?

1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 579.14 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).