N-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine

C16H18N2O — CID 107038649

IUPACN-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESc1cc2cc(CNC3CC4CCC3O4)ccc2cn1
InChIInChI=1S/C16H18N2O/c1-2-13-10-17-6-5-12(13)7-11(1)9-18-15-8-14-3-4-16(15)19-14/h1-2,5-7,10,14-16,18H,3-4,8-9H2
InChIKeyOCXNSCOOFAEZGG-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.64
Rot. Bonds3

About N-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine

N-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 107038649) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is N-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID107038649
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC NameN-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESc1cc2cc(CNC3CC4CCC3O4)ccc2cn1
InChIInChI=1S/C16H18N2O/c1-2-13-10-17-6-5-12(13)7-11(1)9-18-15-8-14-3-4-16(15)19-14/h1-2,5-7,10,14-16,18H,3-4,8-9H2
InChIKeyOCXNSCOOFAEZGG-UHFFFAOYSA-N
XLogP2.64
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine (CID 107038649) is N-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine is c1cc2cc(CNC3CC4CCC3O4)ccc2cn1.
What is the InChIKey of N-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is OCXNSCOOFAEZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-2-13-10-17-6-5-12(13)7-11(1)9-18-15-8-14-3-4-16(15)19-14/h1-2,5-7,10,14-16,18H,3-4,8-9H2.
What are the key properties of N-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
N-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 254.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 107038649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).