6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione

C39H39N3O5 — CID 54359755

About 6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione

6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione (PubChem CID 54359755) has the molecular formula C39H39N3O5 and a molecular weight of 629.76 g/mol. Its IUPAC name is 6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione.

Molecular Properties

• Compound Name: 6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione
• PubChem CID: 54359755
• Molecular Formula: C39H39N3O5
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.29
• IUPAC Name: 6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(COc3cccc(C=c4[nH]c(=O)c(=Cc5ccccc5)n(C)c4=O)c3)cc1)CC2
• InChI: InChI=1S/C39H39N3O5/c1-41-35(22-28-8-5-4-6-9-28)38(43)40-34(39(41)44)21-30-10-7-11-33(20-30)47-26-29-14-12-27(13-15-29)16-18-42-19-17-31-23-36(45-2)37(46-3)24-32(31)25-42/h4-15,20-24H,16-19,25-26H2,1-3H3,(H,40,43)
• InChIKey: ULRKHOSSRXKWEG-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 85.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione?

The IUPAC name of 6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione (CID 54359755) is 6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione.

What is the SMILES notation for 6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione?

The canonical SMILES for 6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione is COc1cc2c(cc1OC)CN(CCc1ccc(COc3cccc(C=c4[nH]c(=O)c(=Cc5ccccc5)n(C)c4=O)c3)cc1)CC2.

What is the InChIKey of 6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione?

The InChIKey is ULRKHOSSRXKWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O5/c1-41-35(22-28-8-5-4-6-9-28)38(43)40-34(39(41)44)21-30-10-7-11-33(20-30)47-26-29-14-12-27(13-15-29)16-18-42-19-17-31-23-36(45-2)37(46-3)24-32(31)25-42/h4-15,20-24H,16-19,25-26H2,1-3H3,(H,40,43).

What are the key properties of 6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione?

6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione has a molecular weight of 629.76 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzylidene-3-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]phenyl]methylidene]-1-methylpiperazine-2,5-dione is sourced from PubChem (CID 54359755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).