[6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone

C33H31NO3 — CID 175945040

About [6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone

[6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone (PubChem CID 175945040) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is [6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone.

Molecular Properties

• Compound Name: [6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone
• PubChem CID: 175945040
• Molecular Formula: C33H31NO3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.23
• IUPAC Name: [6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone
• SMILES: COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(C(=O)c1ccc(C=Cc3ccccc3)cc1)CC2
• InChI: InChI=1S/C33H31NO3/c1-23-9-15-26(16-10-23)32-29-22-31(37-3)30(36-2)21-28(29)19-20-34(32)33(35)27-17-13-25(14-18-27)12-11-24-7-5-4-6-8-24/h4-18,21-22,32H,19-20H2,1-3H3
• InChIKey: YHESWIOKPVFEEN-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone?

The IUPAC name of [6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone (CID 175945040) is [6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone.

What is the SMILES notation for [6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone?

The canonical SMILES for [6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone is COc1cc2c(cc1OC)C(c1ccc(C)cc1)N(C(=O)c1ccc(C=Cc3ccccc3)cc1)CC2.

What is the InChIKey of [6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone?

The InChIKey is YHESWIOKPVFEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO3/c1-23-9-15-26(16-10-23)32-29-22-31(37-3)30(36-2)21-28(29)19-20-34(32)33(35)27-17-13-25(14-18-27)12-11-24-7-5-4-6-8-24/h4-18,21-22,32H,19-20H2,1-3H3.

What are the key properties of [6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone?

[6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone has a molecular weight of 489.62 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6,7-dimethoxy-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone is sourced from PubChem (CID 175945040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).