[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol

C16H18N2O — CID 106768108

IUPAC[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol
SMILESOCc1cnc(N2CC3CCC2C3)c2ccccc12
InChIInChI=1S/C16H18N2O/c19-10-12-8-17-16(15-4-2-1-3-14(12)15)18-9-11-5-6-13(18)7-11/h1-4,8,11,13,19H,5-7,9-10H2
InChIKeyVQVRRSBSIUFGPX-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.72
Rot. Bonds2

About [1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol

[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol (PubChem CID 106768108) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is [1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol.

Molecular Properties

Compound Name[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol
PubChem CID106768108
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol
SMILESOCc1cnc(N2CC3CCC2C3)c2ccccc12
InChIInChI=1S/C16H18N2O/c19-10-12-8-17-16(15-4-2-1-3-14(12)15)18-9-11-5-6-13(18)7-11/h1-4,8,11,13,19H,5-7,9-10H2
InChIKeyVQVRRSBSIUFGPX-UHFFFAOYSA-N
XLogP2.72
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol?
The IUPAC name of [1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol (CID 106768108) is [1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol.
What is the SMILES notation for [1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol?
The canonical SMILES for [1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol is OCc1cnc(N2CC3CCC2C3)c2ccccc12.
What is the InChIKey of [1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol?
The InChIKey is VQVRRSBSIUFGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c19-10-12-8-17-16(15-4-2-1-3-14(12)15)18-9-11-5-6-13(18)7-11/h1-4,8,11,13,19H,5-7,9-10H2.
What are the key properties of [1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol?
[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol has a molecular weight of 254.33 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol is sourced from PubChem (CID 106768108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).