2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide

C28H32N2O2 — CID 25063765

IUPAC2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c1CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C28H32N2O2/c31-26(17-28-14-20-11-21(15-28)13-22(12-20)16-28)29-25-8-4-7-24-23(25)9-10-30(27(24)32)18-19-5-2-1-3-6-19/h1-8,20-22H,9-18H2,(H,29,31)
InChIKeyFDACXKJLBWEYTD-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.43
Rot. Bonds5

About 2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide

2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide (PubChem CID 25063765) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide
PubChem CID25063765
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c1CCN(Cc1ccccc1)C2=O
InChIInChI=1S/C28H32N2O2/c31-26(17-28-14-20-11-21(15-28)13-22(12-20)16-28)29-25-8-4-7-24-23(25)9-10-30(27(24)32)18-19-5-2-1-3-6-19/h1-8,20-22H,9-18H2,(H,29,31)
InChIKeyFDACXKJLBWEYTD-UHFFFAOYSA-N
XLogP5.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide?
The IUPAC name of 2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide (CID 25063765) is 2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c1CCN(Cc1ccccc1)C2=O.
What is the InChIKey of 2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide?
The InChIKey is FDACXKJLBWEYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c31-26(17-28-14-20-11-21(15-28)13-22(12-20)16-28)29-25-8-4-7-24-23(25)9-10-30(27(24)32)18-19-5-2-1-3-6-19/h1-8,20-22H,9-18H2,(H,29,31).
What are the key properties of 2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide?
2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide has a molecular weight of 428.58 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide is sourced from PubChem (CID 25063765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).