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

C34H33N3O4 — CID 139770111

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

N-[4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide (PubChem CID 139770111) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
• PubChem CID: 139770111
• Molecular Formula: C34H33N3O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.25
• IUPAC Name: N-[4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
• SMILES: COc1ccc2c(c1)CN(CCc1ccc(NC(=O)Cc3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2
• InChI: InChI=1S/C34H33N3O4/c1-40-27-14-11-23-16-18-37(21-25(23)19-27)17-15-22-9-12-26(13-10-22)35-31(38)20-24-5-3-6-28-32(24)36-33-29(34(28)39)7-4-8-30(33)41-2/h3-14,19H,15-18,20-21H2,1-2H3,(H,35,38)(H,36,39)
• InChIKey: YHIMNMWXFRCFKL-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.48
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-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide?

The IUPAC name of N-[4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide (CID 139770111) is N-[4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide.

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

The canonical SMILES for N-[4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide is COc1ccc2c(c1)CN(CCc1ccc(NC(=O)Cc3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2.

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

The InChIKey is YHIMNMWXFRCFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-40-27-14-11-23-16-18-37(21-25(23)19-27)17-15-22-9-12-26(13-10-22)35-31(38)20-24-5-3-6-28-32(24)36-33-29(34(28)39)7-4-8-30(33)41-2/h3-14,19H,15-18,20-21H2,1-2H3,(H,35,38)(H,36,39).

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

N-[4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide has a molecular weight of 547.66 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide is sourced from PubChem (CID 139770111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).