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

C35H34FN3O4 — CID 139770061

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

N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide (PubChem CID 139770061) has the molecular formula C35H34FN3O4 and a molecular weight of 579.67 g/mol. Its IUPAC name is N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
• PubChem CID: 139770061
• Molecular Formula: C35H34FN3O4
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.25
• IUPAC Name: N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
• SMILES: COc1cc2c(cc1OC)CN(CCCc1ccc(NC(=O)Cc3cccc4c(=O)c5cccc(F)c5[nH]c34)cc1)CC2
• InChI: InChI=1S/C35H34FN3O4/c1-42-30-18-23-15-17-39(21-25(23)19-31(30)43-2)16-5-6-22-11-13-26(14-12-22)37-32(40)20-24-7-3-8-27-33(24)38-34-28(35(27)41)9-4-10-29(34)36/h3-4,7-14,18-19H,5-6,15-17,20-21H2,1-2H3,(H,37,40)(H,38,41)
• InChIKey: CAEIXZWGVCDKNE-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)propyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?

The IUPAC name of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide (CID 139770061) is N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-2-(5-fluoro-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)propyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?

The canonical SMILES for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide is COc1cc2c(cc1OC)CN(CCCc1ccc(NC(=O)Cc3cccc4c(=O)c5cccc(F)c5[nH]c34)cc1)CC2.

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

The InChIKey is CAEIXZWGVCDKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN3O4/c1-42-30-18-23-15-17-39(21-25(23)19-31(30)43-2)16-5-6-22-11-13-26(14-12-22)37-32(40)20-24-7-3-8-27-33(24)38-34-28(35(27)41)9-4-10-29(34)36/h3-4,7-14,18-19H,5-6,15-17,20-21H2,1-2H3,(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)propyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?

N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide has a molecular weight of 579.67 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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)propyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide is sourced from PubChem (CID 139770061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).