1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone

C25H33NO3 — CID 91506087

IUPAC1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
SMILESCOc1cc2c(cc1CO)C(CC(=O)C13CC4CC(CC(C4)C1)C3)=NC(C)(C)C2
InChIInChI=1S/C25H33NO3/c1-24(2)13-18-8-22(29-3)19(14-27)7-20(18)21(26-24)9-23(28)25-10-15-4-16(11-25)6-17(5-15)12-25/h7-8,15-17,27H,4-6,9-14H2,1-3H3
InChIKeyHZEMEYRUMGTDTL-UHFFFAOYSA-N
MW395.54 g/mol
LogP4.49
Rot. Bonds5

About 1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone

1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone (PubChem CID 91506087) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
PubChem CID91506087
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
SMILESCOc1cc2c(cc1CO)C(CC(=O)C13CC4CC(CC(C4)C1)C3)=NC(C)(C)C2
InChIInChI=1S/C25H33NO3/c1-24(2)13-18-8-22(29-3)19(14-27)7-20(18)21(26-24)9-23(28)25-10-15-4-16(11-25)6-17(5-15)12-25/h7-8,15-17,27H,4-6,9-14H2,1-3H3
InChIKeyHZEMEYRUMGTDTL-UHFFFAOYSA-N
XLogP4.49
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone (CID 91506087) is 1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone is COc1cc2c(cc1CO)C(CC(=O)C13CC4CC(CC(C4)C1)C3)=NC(C)(C)C2.
What is the InChIKey of 1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
The InChIKey is HZEMEYRUMGTDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-24(2)13-18-8-22(29-3)19(14-27)7-20(18)21(26-24)9-23(28)25-10-15-4-16(11-25)6-17(5-15)12-25/h7-8,15-17,27H,4-6,9-14H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone?
1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone has a molecular weight of 395.54 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[7-(hydroxymethyl)-6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone is sourced from PubChem (CID 91506087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).