4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline

C16H16N2 — CID 114244199

IUPAC4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline
SMILESC1=C(c2cncc3ccccc23)CC2CCC1N2
InChIInChI=1S/C16H16N2/c1-2-4-15-11(3-1)9-17-10-16(15)12-7-13-5-6-14(8-12)18-13/h1-4,7,9-10,13-14,18H,5-6,8H2
InChIKeyOFGXWHHZXJJXJE-UHFFFAOYSA-N
MW236.32 g/mol
LogP3.14
Rot. Bonds1

About 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline

4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline (PubChem CID 114244199) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline.

Molecular Properties

Compound Name4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline
PubChem CID114244199
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline
SMILESC1=C(c2cncc3ccccc23)CC2CCC1N2
InChIInChI=1S/C16H16N2/c1-2-4-15-11(3-1)9-17-10-16(15)12-7-13-5-6-14(8-12)18-13/h1-4,7,9-10,13-14,18H,5-6,8H2
InChIKeyOFGXWHHZXJJXJE-UHFFFAOYSA-N
XLogP3.14
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline?
The IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline (CID 114244199) is 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline.
What is the SMILES notation for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline?
The canonical SMILES for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline is C1=C(c2cncc3ccccc23)CC2CCC1N2.
What is the InChIKey of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline?
The InChIKey is OFGXWHHZXJJXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2/c1-2-4-15-11(3-1)9-17-10-16(15)12-7-13-5-6-14(8-12)18-13/h1-4,7,9-10,13-14,18H,5-6,8H2.
What are the key properties of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline?
4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline has a molecular weight of 236.32 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline is sourced from PubChem (CID 114244199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).