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

C23H29NO — CID 90751421

IUPAC1-(1-adamantyl)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1
InChIInChI=1S/C23H29NO/c1-22(2)14-18-5-3-4-6-19(18)20(24-22)10-21(25)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-6,15-17H,7-14H2,1-2H3
InChIKeyNVLZCUWBRGPTAE-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.99
Rot. Bonds3

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

1-(1-adamantyl)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (PubChem CID 90751421) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
PubChem CID90751421
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name1-(1-adamantyl)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1
InChIInChI=1S/C23H29NO/c1-22(2)14-18-5-3-4-6-19(18)20(24-22)10-21(25)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-6,15-17H,7-14H2,1-2H3
InChIKeyNVLZCUWBRGPTAE-UHFFFAOYSA-N
XLogP4.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (CID 90751421) is 1-(1-adamantyl)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is CC1(C)Cc2ccccc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1.
What is the InChIKey of 1-(1-adamantyl)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The InChIKey is NVLZCUWBRGPTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO/c1-22(2)14-18-5-3-4-6-19(18)20(24-22)10-21(25)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-6,15-17H,7-14H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
1-(1-adamantyl)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone has a molecular weight of 335.49 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is sourced from PubChem (CID 90751421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).