1-(1-adamantyl)-2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

C23H29NO2 — CID 91498385

IUPAC1-(1-adamantyl)-2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2ccc(O)cc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1
InChIInChI=1S/C23H29NO2/c1-22(2)13-17-3-4-18(25)8-19(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
InChIKeyMWGVZCPIICUICZ-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.69
Rot. Bonds3

About 1-(1-adamantyl)-2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

1-(1-adamantyl)-2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (PubChem CID 91498385) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
PubChem CID91498385
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name1-(1-adamantyl)-2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2ccc(O)cc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1
InChIInChI=1S/C23H29NO2/c1-22(2)13-17-3-4-18(25)8-19(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
InChIKeyMWGVZCPIICUICZ-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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (CID 91498385) is 1-(1-adamantyl)-2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is CC1(C)Cc2ccc(O)cc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1.
What is the InChIKey of 1-(1-adamantyl)-2-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The InChIKey is MWGVZCPIICUICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-22(2)13-17-3-4-18(25)8-19(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-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
1-(1-adamantyl)-2-(7-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-(7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is sourced from PubChem (CID 91498385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).