2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one

C17H23NO2 — CID 104550776

IUPAC2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CC1(CO)CCCCC1
InChIInChI=1S/C17H23NO2/c19-13-17(9-4-1-5-10-17)12-18-11-8-14-6-2-3-7-15(14)16(18)20/h2-3,6-7,19H,1,4-5,8-13H2
InChIKeyIJSFJCXLDKAWJH-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.63
Rot. Bonds3

About 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one

2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 104550776) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID104550776
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CC1(CO)CCCCC1
InChIInChI=1S/C17H23NO2/c19-13-17(9-4-1-5-10-17)12-18-11-8-14-6-2-3-7-15(14)16(18)20/h2-3,6-7,19H,1,4-5,8-13H2
InChIKeyIJSFJCXLDKAWJH-UHFFFAOYSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one (CID 104550776) is 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CC1(CO)CCCCC1.
What is the InChIKey of 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is IJSFJCXLDKAWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c19-13-17(9-4-1-5-10-17)12-18-11-8-14-6-2-3-7-15(14)16(18)20/h2-3,6-7,19H,1,4-5,8-13H2.
What are the key properties of 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one?
2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)cyclohexyl]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 104550776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).