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

C32H37ClN2O5 — CID 53262653

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

1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 53262653) has the molecular formula C32H37ClN2O5 and a molecular weight of 565.11 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one
• PubChem CID: 53262653
• Molecular Formula: C32H37ClN2O5
• Molecular Weight: 565.11 g/mol
• Exact Mass: 564.24
• IUPAC Name: 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one
• SMILES: CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCCN1CCOCC1)C(=O)C2
• InChI: InChI=1S/C32H37ClN2O5/c1-4-38-29-19-24-20-31(36)35(32(23-7-9-25(33)10-8-23)26(24)21-30(29)39-5-2)27-11-6-22(3)18-28(27)40-17-14-34-12-15-37-16-13-34/h6-11,18-19,21,32H,4-5,12-17,20H2,1-3H3
• InChIKey: ZMSGLSMERZOMKO-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 60.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.11
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one (CID 53262653) is 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one.

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

The canonical SMILES for 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCCN1CCOCC1)C(=O)C2.

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

The InChIKey is ZMSGLSMERZOMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN2O5/c1-4-38-29-19-24-20-31(36)35(32(23-7-9-25(33)10-8-23)26(24)21-30(29)39-5-2)27-11-6-22(3)18-28(27)40-17-14-34-12-15-37-16-13-34/h6-11,18-19,21,32H,4-5,12-17,20H2,1-3H3.

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

1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 565.11 g/mol, XLogP of 5.84, 10 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-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 53262653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).