4-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]acetyl]-5-methoxy-10H-acridin-9-one

C35H34N2O5 — CID 167614674

About 4-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]acetyl]-5-methoxy-10H-acridin-9-one

4-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]acetyl]-5-methoxy-10H-acridin-9-one (PubChem CID 167614674) has the molecular formula C35H34N2O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is 4-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]acetyl]-5-methoxy-10H-acridin-9-one.

Molecular Properties

• Compound Name: 4-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]acetyl]-5-methoxy-10H-acridin-9-one
• PubChem CID: 167614674
• Molecular Formula: C35H34N2O5
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.25
• IUPAC Name: 4-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]acetyl]-5-methoxy-10H-acridin-9-one
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(CC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2
• InChI: InChI=1S/C35H34N2O5/c1-40-30-9-5-8-28-34(30)36-33-26(6-4-7-27(33)35(28)39)29(38)18-23-12-10-22(11-13-23)14-16-37-17-15-24-19-31(41-2)32(42-3)20-25(24)21-37/h4-13,19-20H,14-18,21H2,1-3H3,(H,36,39)
• InChIKey: LOMLMDQQCGFLRC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 80.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]acetyl]-5-methoxy-10H-acridin-9-one (CID 167614674) is 4-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]acetyl]-5-methoxy-10H-acridin-9-one.

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

The canonical SMILES for 4-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]acetyl]-5-methoxy-10H-acridin-9-one is COc1cc2c(cc1OC)CN(CCc1ccc(CC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2.

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

The InChIKey is LOMLMDQQCGFLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O5/c1-40-30-9-5-8-28-34(30)36-33-26(6-4-7-27(33)35(28)39)29(38)18-23-12-10-22(11-13-23)14-16-37-17-15-24-19-31(41-2)32(42-3)20-25(24)21-37/h4-13,19-20H,14-18,21H2,1-3H3,(H,36,39).

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

4-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]acetyl]-5-methoxy-10H-acridin-9-one has a molecular weight of 562.67 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]acetyl]-5-methoxy-10H-acridin-9-one is sourced from PubChem (CID 167614674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).