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

C24H31NO2 — CID 91098652

IUPAC1-(1-adamantyl)-2-(6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCOc1ccc2c(c1)CC(C)(C)N=C2CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31NO2/c1-23(2)14-18-9-19(27-3)4-5-20(18)21(25-23)10-22(26)24-11-15-6-16(12-24)8-17(7-15)13-24/h4-5,9,15-17H,6-8,10-14H2,1-3H3
InChIKeyUJXSQKKXCAIQBV-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.99
Rot. Bonds4

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

1-(1-adamantyl)-2-(6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (PubChem CID 91098652) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
PubChem CID91098652
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name1-(1-adamantyl)-2-(6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCOc1ccc2c(c1)CC(C)(C)N=C2CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H31NO2/c1-23(2)14-18-9-19(27-3)4-5-20(18)21(25-23)10-22(26)24-11-15-6-16(12-24)8-17(7-15)13-24/h4-5,9,15-17H,6-8,10-14H2,1-3H3
InChIKeyUJXSQKKXCAIQBV-UHFFFAOYSA-N
XLogP4.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.99
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-(6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (CID 91098652) is 1-(1-adamantyl)-2-(6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is COc1ccc2c(c1)CC(C)(C)N=C2CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The InChIKey is UJXSQKKXCAIQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-23(2)14-18-9-19(27-3)4-5-20(18)21(25-23)10-22(26)24-11-15-6-16(12-24)8-17(7-15)13-24/h4-5,9,15-17H,6-8,10-14H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-2-(6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
1-(1-adamantyl)-2-(6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone has a molecular weight of 365.52 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(6-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is sourced from PubChem (CID 91098652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).