dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate

C25H26N2O8 — CID 43832154

About dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate (PubChem CID 43832154) has the molecular formula C25H26N2O8 and a molecular weight of 482.49 g/mol. Its IUPAC name is dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
• PubChem CID: 43832154
• Molecular Formula: C25H26N2O8
• Molecular Weight: 482.49 g/mol
• Exact Mass: 482.17
• IUPAC Name: dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(N3CCc4cc(OC)c(OC)cc4C3)C2=O)c1
• InChI: InChI=1S/C25H26N2O8/c1-32-20-10-14-5-6-26(13-17(14)11-21(20)33-2)19-12-22(28)27(23(19)29)18-8-15(24(30)34-3)7-16(9-18)25(31)35-4/h7-11,19H,5-6,12-13H2,1-4H3
• InChIKey: ZAPICZVUAOXPNL-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 111.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.49
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate (CID 43832154) is dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(N3CCc4cc(OC)c(OC)cc4C3)C2=O)c1.

What is the InChIKey of dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?

The InChIKey is ZAPICZVUAOXPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O8/c1-32-20-10-14-5-6-26(13-17(14)11-21(20)33-2)19-12-22(28)27(23(19)29)18-8-15(24(30)34-3)7-16(9-18)25(31)35-4/h7-11,19H,5-6,12-13H2,1-4H3.

What are the key properties of dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?

dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 482.49 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 43832154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).