4-[5-[[6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde

C38H40N2O8 — CID 162865552

About 4-[5-[[6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde

4-[5-[[6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde (PubChem CID 162865552) has the molecular formula C38H40N2O8 and a molecular weight of 652.74 g/mol. Its IUPAC name is 4-[5-[[6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde.

Molecular Properties

• Compound Name: 4-[5-[[6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde
• PubChem CID: 162865552
• Molecular Formula: C38H40N2O8
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.28
• IUPAC Name: 4-[5-[[6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde
• SMILES: COc1ccc(CC2c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)C(=O)N(C)CC4)CCN2C)cc1Oc1ccc(C=O)cc1
• InChI: InChI=1S/C38H40N2O8/c1-39-15-14-26-20-34(45-5)36(46-6)37(48-33-19-25-13-16-40(2)38(42)28(25)21-31(33)44-4)35(26)29(39)17-24-9-12-30(43-3)32(18-24)47-27-10-7-23(22-41)8-11-27/h7-12,18-22,29H,13-17H2,1-6H3
• InChIKey: BMVOQTPJOGEVSX-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 96.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde?

The IUPAC name of 4-[5-[[6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde (CID 162865552) is 4-[5-[[6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde.

What is the SMILES notation for 4-[5-[[6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde?

The canonical SMILES for 4-[5-[[6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde is COc1ccc(CC2c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)C(=O)N(C)CC4)CCN2C)cc1Oc1ccc(C=O)cc1.

What is the InChIKey of 4-[5-[[6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde?

The InChIKey is BMVOQTPJOGEVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O8/c1-39-15-14-26-20-34(45-5)36(46-6)37(48-33-19-25-13-16-40(2)38(42)28(25)21-31(33)44-4)35(26)29(39)17-24-9-12-30(43-3)32(18-24)47-27-10-7-23(22-41)8-11-27/h7-12,18-22,29H,13-17H2,1-6H3.

What are the key properties of 4-[5-[[6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde?

4-[5-[[6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde has a molecular weight of 652.74 g/mol, XLogP of 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[6,7-dimethoxy-8-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde is sourced from PubChem (CID 162865552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).