1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

C23H28ClNO2 — CID 90885207

IUPAC1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2cc(Cl)c(O)cc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1
InChIInChI=1S/C23H28ClNO2/c1-22(2)12-16-6-18(24)20(26)7-17(16)19(25-22)8-21(27)23-9-13-3-14(10-23)5-15(4-13)11-23/h6-7,13-15,26H,3-5,8-12H2,1-2H3
InChIKeyLPLXDIRMBJEOAQ-UHFFFAOYSA-N
MW385.94 g/mol
LogP5.34
Rot. Bonds3

About 1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (PubChem CID 90885207) has the molecular formula C23H28ClNO2 and a molecular weight of 385.94 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
PubChem CID90885207
Molecular FormulaC23H28ClNO2
Molecular Weight385.94 g/mol
Exact Mass385.18
IUPAC Name1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2cc(Cl)c(O)cc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1
InChIInChI=1S/C23H28ClNO2/c1-22(2)12-16-6-18(24)20(26)7-17(16)19(25-22)8-21(27)23-9-13-3-14(10-23)5-15(4-13)11-23/h6-7,13-15,26H,3-5,8-12H2,1-2H3
InChIKeyLPLXDIRMBJEOAQ-UHFFFAOYSA-N
XLogP5.34
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 55.34
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-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (CID 90885207) is 1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is CC1(C)Cc2cc(Cl)c(O)cc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1.
What is the InChIKey of 1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The InChIKey is LPLXDIRMBJEOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO2/c1-22(2)12-16-6-18(24)20(26)7-17(16)19(25-22)8-21(27)23-9-13-3-14(10-23)5-15(4-13)11-23/h6-7,13-15,26H,3-5,8-12H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone has a molecular weight of 385.94 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(6-chloro-7-hydroxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is sourced from PubChem (CID 90885207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).