[3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate

C41H40N4O7 — CID 54107102

About [3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate

[3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate (PubChem CID 54107102) has the molecular formula C41H40N4O7 and a molecular weight of 700.79 g/mol. Its IUPAC name is [3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate
• PubChem CID: 54107102
• Molecular Formula: C41H40N4O7
• Molecular Weight: 700.79 g/mol
• Exact Mass: 700.29
• IUPAC Name: [3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(C=c4[nH]c(=O)c(=Cc5cccc(OC(C)=O)c5)n(C)c4=O)c3)cc1)CC2
• InChI: InChI=1S/C41H40N4O7/c1-26(46)52-34-10-6-8-29(20-34)22-36-40(48)43-35(41(49)44(36)2)21-28-7-5-9-31(19-28)39(47)42-33-13-11-27(12-14-33)15-17-45-18-16-30-23-37(50-3)38(51-4)24-32(30)25-45/h5-14,19-24H,15-18,25H2,1-4H3,(H,42,47)(H,43,48)
• InChIKey: NEMWFLYOMMLWMD-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 131.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate?

The IUPAC name of [3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate (CID 54107102) is [3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate.

What is the SMILES notation for [3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate?

The canonical SMILES for [3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(C=c4[nH]c(=O)c(=Cc5cccc(OC(C)=O)c5)n(C)c4=O)c3)cc1)CC2.

What is the InChIKey of [3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate?

The InChIKey is NEMWFLYOMMLWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O7/c1-26(46)52-34-10-6-8-29(20-34)22-36-40(48)43-35(41(49)44(36)2)21-28-7-5-9-31(19-28)39(47)42-33-13-11-27(12-14-33)15-17-45-18-16-30-23-37(50-3)38(51-4)24-32(30)25-45/h5-14,19-24H,15-18,25H2,1-4H3,(H,42,47)(H,43,48).

What are the key properties of [3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate?

[3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate has a molecular weight of 700.79 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]methylidene]-1-methyl-3,6-dioxopiperazin-2-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 54107102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).