8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene

C18H20N6O — CID 53323196

IUPAC8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
SMILESc1cncc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1
InChIInChI=1S/C18H20N6O/c1-2-13(10-20-6-1)25-14-11-23(12-14)18-15-3-7-19-8-4-16(15)22-17-5-9-21-24(17)18/h1-2,5-6,9-10,14,19H,3-4,7-8,11-12H2
InChIKeyGAFJBHLQANNUBA-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.08
Rot. Bonds3

About 8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene

8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene (PubChem CID 53323196) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene.

Molecular Properties

Compound Name8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
PubChem CID53323196
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
SMILESc1cncc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1
InChIInChI=1S/C18H20N6O/c1-2-13(10-20-6-1)25-14-11-23(12-14)18-15-3-7-19-8-4-16(15)22-17-5-9-21-24(17)18/h1-2,5-6,9-10,14,19H,3-4,7-8,11-12H2
InChIKeyGAFJBHLQANNUBA-UHFFFAOYSA-N
XLogP1.08
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The IUPAC name of 8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene (CID 53323196) is 8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene.
What is the SMILES notation for 8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The canonical SMILES for 8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene is c1cncc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1.
What is the InChIKey of 8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The InChIKey is GAFJBHLQANNUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-2-13(10-20-6-1)25-14-11-23(12-14)18-15-3-7-19-8-4-16(15)22-17-5-9-21-24(17)18/h1-2,5-6,9-10,14,19H,3-4,7-8,11-12H2.
What are the key properties of 8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene has a molecular weight of 336.40 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene is sourced from PubChem (CID 53323196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).