N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide

C23H28N2O2 — CID 9354426

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide
SMILESC[C@H](NC(=O)Cn1ccc2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28N2O2/c1-15(23-11-16-8-17(12-23)10-18(9-16)13-23)24-21(26)14-25-7-6-19-4-2-3-5-20(19)22(25)27/h2-7,15-18H,8-14H2,1H3,(H,24,26)/t15-,16?,17?,18?,23?/m0/s1
InChIKeySSMYOBRJUFXSGM-SCUMNGBJSA-N
MW364.49 g/mol
LogP3.72
Rot. Bonds4

About N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide

N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide (PubChem CID 9354426) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide
PubChem CID9354426
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide
SMILESC[C@H](NC(=O)Cn1ccc2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H28N2O2/c1-15(23-11-16-8-17(12-23)10-18(9-16)13-23)24-21(26)14-25-7-6-19-4-2-3-5-20(19)22(25)27/h2-7,15-18H,8-14H2,1H3,(H,24,26)/t15-,16?,17?,18?,23?/m0/s1
InChIKeySSMYOBRJUFXSGM-SCUMNGBJSA-N
XLogP3.72
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 7984777
N-[1-(1-adamantyl)ethyl]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 42883537
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetamide
CID 92678898
N-[(1R)-1-(1-adamantyl)ethyl]-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
CID 92679023
N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15997084
3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 46506285
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7242129
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7242132
N-[1-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)ethyl]-2-(3-formamido-2-oxo-1-pyridinyl)acetamide
CID 167286238
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675244
N-(2,6-dimethylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354354
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98367049

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide (CID 9354426) is N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide is C[C@H](NC(=O)Cn1ccc2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
The InChIKey is SSMYOBRJUFXSGM-SCUMNGBJSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-15(23-11-16-8-17(12-23)10-18(9-16)13-23)24-21(26)14-25-7-6-19-4-2-3-5-20(19)22(25)27/h2-7,15-18H,8-14H2,1H3,(H,24,26)/t15-,16?,17?,18?,23?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide?
N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide has a molecular weight of 364.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-2-(1-oxoisoquinolin-2-yl)acetamide is sourced from PubChem (CID 9354426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).