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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Related Compounds

2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide
CID 25063332
N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide
CID 58949687
tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 59751996
N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide
CID 25063619
2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
CID 59752044
2-(1-adamantyl)-N-(2-chlorophenyl)acetamide
CID 4563797
2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
CID 24894934
2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
CID 24894935
2-(1-adamantyl)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 2958595
N-[2-[[2-(1-adamantyl)acetyl]amino]phenyl]-2,2,2-trifluoroacetamide
CID 108933427
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-(1-adamantyl)acetamide
CID 17177126
2-(1-adamantyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
CID 78868533

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).