N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide

C36H37N3O5S — CID 139770086

About N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide

N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide (PubChem CID 139770086) has the molecular formula C36H37N3O5S and a molecular weight of 623.78 g/mol. Its IUPAC name is N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
• PubChem CID: 139770086
• Molecular Formula: C36H37N3O5S
• Molecular Weight: 623.78 g/mol
• Exact Mass: 623.25
• IUPAC Name: N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
• SMILES: COc1cc2c(cc1OC)CN(CCCSc1ccc(NC(=O)Cc3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2
• InChI: InChI=1S/C36H37N3O5S/c1-42-30-10-5-9-29-35(30)38-34-24(7-4-8-28(34)36(29)41)21-33(40)37-26-11-13-27(14-12-26)45-18-6-16-39-17-15-23-19-31(43-2)32(44-3)20-25(23)22-39/h4-5,7-14,19-20H,6,15-18,21-22H2,1-3H3,(H,37,40)(H,38,41)
• InChIKey: DZAJPBAWBGCCGM-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.78
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide?

The IUPAC name of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide (CID 139770086) is N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide.

What is the SMILES notation for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide?

The canonical SMILES for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide is COc1cc2c(cc1OC)CN(CCCSc1ccc(NC(=O)Cc3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2.

What is the InChIKey of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide?

The InChIKey is DZAJPBAWBGCCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O5S/c1-42-30-10-5-9-29-35(30)38-34-24(7-4-8-28(34)36(29)41)21-33(40)37-26-11-13-27(14-12-26)45-18-6-16-39-17-15-23-19-31(43-2)32(44-3)20-25(23)22-39/h4-5,7-14,19-20H,6,15-18,21-22H2,1-3H3,(H,37,40)(H,38,41).

What are the key properties of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide?

N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide has a molecular weight of 623.78 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide is sourced from PubChem (CID 139770086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).