1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

C23H29NO2 — CID 136507199

IUPAC1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2cc(O)ccc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1
InChIInChI=1S/C23H29NO2/c1-22(2)13-17-8-18(25)3-4-19(17)20(24-22)9-21(26)23-10-14-5-15(11-23)7-16(6-14)12-23/h3-4,8,14-16,25H,5-7,9-13H2,1-2H3
InChIKeyKHHKVIUSRKDSED-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.69
Rot. Bonds3

About 1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (PubChem CID 136507199) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
PubChem CID136507199
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2cc(O)ccc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1
InChIInChI=1S/C23H29NO2/c1-22(2)13-17-8-18(25)3-4-19(17)20(24-22)9-21(26)23-10-14-5-15(11-23)7-16(6-14)12-23/h3-4,8,14-16,25H,5-7,9-13H2,1-2H3
InChIKeyKHHKVIUSRKDSED-UHFFFAOYSA-N
XLogP4.69
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone with MolForge

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Related Compounds

3-[[8-Fluoro-4-(7-hydroxy-4-iminonaphthalen-1-yl)-6-methylcycloocta-1,2,4,7-tetraen-1-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 137099345
1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 90712875
1-cycloheptyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone
CID 90798612
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(3-hydroxyphenyl)ethanone
CID 90833122
1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 90885207
1-(1-adamantyl)-2-(6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91098652
1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone
CID 91135292
2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 91212994
1-(1-adamantyl)-2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
CID 91343846
2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-naphthalen-1-ylethanone
CID 91436907
1-(1-adamantyl)-2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91498385
1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
CID 91506087

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (CID 136507199) is 1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is CC1(C)Cc2cc(O)ccc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1.
What is the InChIKey of 1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The InChIKey is KHHKVIUSRKDSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-22(2)13-17-8-18(25)3-4-19(17)20(24-22)9-21(26)23-10-14-5-15(11-23)7-16(6-14)12-23/h3-4,8,14-16,25H,5-7,9-13H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone has a molecular weight of 351.49 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(6-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is sourced from PubChem (CID 136507199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).