1-(1-adamantyl)-2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone

C24H31NO2 — CID 91343846

IUPAC1-(1-adamantyl)-2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
SMILESCC1(C)Cc2ccc(CO)cc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1
InChIInChI=1S/C24H31NO2/c1-23(2)13-19-4-3-15(14-26)8-20(19)21(25-23)9-22(27)24-10-16-5-17(11-24)7-18(6-16)12-24/h3-4,8,16-18,26H,5-7,9-14H2,1-2H3
InChIKeyUGODROWQROAASD-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.48
Rot. Bonds4

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

1-(1-adamantyl)-2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone (PubChem CID 91343846) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
PubChem CID91343846
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name1-(1-adamantyl)-2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
SMILESCC1(C)Cc2ccc(CO)cc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1
InChIInChI=1S/C24H31NO2/c1-23(2)13-19-4-3-15(14-26)8-20(19)21(25-23)9-22(27)24-10-16-5-17(11-24)7-18(6-16)12-24/h3-4,8,16-18,26H,5-7,9-14H2,1-2H3
InChIKeyUGODROWQROAASD-UHFFFAOYSA-N
XLogP4.48
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.48
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-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone (CID 91343846) is 1-(1-adamantyl)-2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone is CC1(C)Cc2ccc(CO)cc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1.
What is the InChIKey of 1-(1-adamantyl)-2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
The InChIKey is UGODROWQROAASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-23(2)13-19-4-3-15(14-26)8-20(19)21(25-23)9-22(27)24-10-16-5-17(11-24)7-18(6-16)12-24/h3-4,8,16-18,26H,5-7,9-14H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
1-(1-adamantyl)-2-[7-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone has a molecular weight of 365.52 g/mol, XLogP of 4.48, 4 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-(hydroxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone is sourced from PubChem (CID 91343846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).