1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone

C20H27NO2 — CID 91135292

IUPAC1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCc1cc2c(cc1O)C(CC(=O)C1CCCCC1)=NC(C)(C)C2
InChIInChI=1S/C20H27NO2/c1-13-9-15-12-20(2,3)21-17(16(15)10-18(13)22)11-19(23)14-7-5-4-6-8-14/h9-10,14,22H,4-8,11-12H2,1-3H3
InChIKeyAKEQIXNNEOSHTD-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.36
Rot. Bonds3

About 1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone

1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone (PubChem CID 91135292) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone
PubChem CID91135292
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCc1cc2c(cc1O)C(CC(=O)C1CCCCC1)=NC(C)(C)C2
InChIInChI=1S/C20H27NO2/c1-13-9-15-12-20(2,3)21-17(16(15)10-18(13)22)11-19(23)14-7-5-4-6-8-14/h9-10,14,22H,4-8,11-12H2,1-3H3
InChIKeyAKEQIXNNEOSHTD-UHFFFAOYSA-N
XLogP4.36
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone?
The IUPAC name of 1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone (CID 91135292) is 1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone?
The canonical SMILES for 1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone is Cc1cc2c(cc1O)C(CC(=O)C1CCCCC1)=NC(C)(C)C2.
What is the InChIKey of 1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone?
The InChIKey is AKEQIXNNEOSHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-13-9-15-12-20(2,3)21-17(16(15)10-18(13)22)11-19(23)14-7-5-4-6-8-14/h9-10,14,22H,4-8,11-12H2,1-3H3.
What are the key properties of 1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone?
1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone has a molecular weight of 313.44 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(7-hydroxy-3,3,6-trimethyl-4H-isoquinolin-1-yl)ethanone is sourced from PubChem (CID 91135292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).