N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide

C32H31BrN2O4 — CID 4003371

About N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide

N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide (PubChem CID 4003371) has the molecular formula C32H31BrN2O4 and a molecular weight of 587.51 g/mol. Its IUPAC name is N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide
• PubChem CID: 4003371
• Molecular Formula: C32H31BrN2O4
• Molecular Weight: 587.51 g/mol
• Exact Mass: 586.15
• IUPAC Name: N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide
• SMILES: COc1ccccc1N(CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)C(=O)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C32H31BrN2O4/c1-39-27-8-3-2-7-26(27)34(31(38)32-16-19-13-20(17-32)15-21(14-19)18-32)11-12-35-29(36)23-6-4-5-22-25(33)10-9-24(28(22)23)30(35)37/h2-10,19-21H,11-18H2,1H3
• InChIKey: XGHALYDHHCTCFI-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide?

The IUPAC name of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide (CID 4003371) is N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide.

What is the SMILES notation for N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide?

The canonical SMILES for N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide is COc1ccccc1N(CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)C(=O)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide?

The InChIKey is XGHALYDHHCTCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrN2O4/c1-39-27-8-3-2-7-26(27)34(31(38)32-16-19-13-20(17-32)15-21(14-19)18-32)11-12-35-29(36)23-6-4-5-22-25(33)10-9-24(28(22)23)30(35)37/h2-10,19-21H,11-18H2,1H3.

What are the key properties of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide?

N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide has a molecular weight of 587.51 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 4003371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).