2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline

C15H19N3 — CID 18623166

IUPAC2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline
SMILESC1=CN(N2CC3CCC(C2)N3)Cc2ccccc21
InChIInChI=1S/C15H19N3/c1-2-4-13-9-17(8-7-12(13)3-1)18-10-14-5-6-15(11-18)16-14/h1-4,7-8,14-16H,5-6,9-11H2
InChIKeyFWYOHKUQMNZFBQ-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.82
Rot. Bonds1

About 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline

2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline (PubChem CID 18623166) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline.

Molecular Properties

Compound Name2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline
PubChem CID18623166
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline
SMILESC1=CN(N2CC3CCC(C2)N3)Cc2ccccc21
InChIInChI=1S/C15H19N3/c1-2-4-13-9-17(8-7-12(13)3-1)18-10-14-5-6-15(11-18)16-14/h1-4,7-8,14-16H,5-6,9-11H2
InChIKeyFWYOHKUQMNZFBQ-UHFFFAOYSA-N
XLogP1.82
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline?
The IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline (CID 18623166) is 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline.
What is the SMILES notation for 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline?
The canonical SMILES for 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline is C1=CN(N2CC3CCC(C2)N3)Cc2ccccc21.
What is the InChIKey of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline?
The InChIKey is FWYOHKUQMNZFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c1-2-4-13-9-17(8-7-12(13)3-1)18-10-14-5-6-15(11-18)16-14/h1-4,7-8,14-16H,5-6,9-11H2.
What are the key properties of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline?
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline has a molecular weight of 241.34 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-isoquinoline is sourced from PubChem (CID 18623166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).