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

C25H33NO2 — CID 91023012

IUPAC1-(1-adamantyl)-2-[7-(methoxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
SMILESCOCc1ccc2c(c1)C(CC(=O)C13CC4CC(CC(C4)C1)C3)=NC(C)(C)C2
InChIInChI=1S/C25H33NO2/c1-24(2)14-20-5-4-16(15-28-3)9-21(20)22(26-24)10-23(27)25-11-17-6-18(12-25)8-19(7-17)13-25/h4-5,9,17-19H,6-8,10-15H2,1-3H3
InChIKeyAQZBGNYRJSRZSX-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.13
Rot. Bonds5

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

1-(1-adamantyl)-2-[7-(methoxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone (PubChem CID 91023012) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[7-(methoxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[7-(methoxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
PubChem CID91023012
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name1-(1-adamantyl)-2-[7-(methoxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
SMILESCOCc1ccc2c(c1)C(CC(=O)C13CC4CC(CC(C4)C1)C3)=NC(C)(C)C2
InChIInChI=1S/C25H33NO2/c1-24(2)14-20-5-4-16(15-28-3)9-21(20)22(26-24)10-23(27)25-11-17-6-18(12-25)8-19(7-17)13-25/h4-5,9,17-19H,6-8,10-15H2,1-3H3
InChIKeyAQZBGNYRJSRZSX-UHFFFAOYSA-N
XLogP5.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[7-(methoxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[7-(methoxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone (CID 91023012) is 1-(1-adamantyl)-2-[7-(methoxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[7-(methoxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[7-(methoxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone is COCc1ccc2c(c1)C(CC(=O)C13CC4CC(CC(C4)C1)C3)=NC(C)(C)C2.
What is the InChIKey of 1-(1-adamantyl)-2-[7-(methoxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
The InChIKey is AQZBGNYRJSRZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-24(2)14-20-5-4-16(15-28-3)9-21(20)22(26-24)10-23(27)25-11-17-6-18(12-25)8-19(7-17)13-25/h4-5,9,17-19H,6-8,10-15H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-2-[7-(methoxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
1-(1-adamantyl)-2-[7-(methoxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone has a molecular weight of 379.54 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[7-(methoxymethyl)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone is sourced from PubChem (CID 91023012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).