1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine

C13H17N5 — CID 3236812

IUPAC1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
SMILESC(=N/C12CN3CN(CN(C3)C1)C2)\c1cccnc1
InChIInChI=1S/C13H17N5/c1-2-12(4-14-3-1)5-15-13-6-16-9-17(7-13)11-18(8-13)10-16/h1-5H,6-11H2/b15-5+
InChIKeyXYTWOKPZUAAXDM-PJQLUOCWSA-N
MW243.31 g/mol
LogP0.06
Rot. Bonds2

About 1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine

1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine (PubChem CID 3236812) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine.

Molecular Properties

Compound Name1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
PubChem CID3236812
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
SMILESC(=N/C12CN3CN(CN(C3)C1)C2)\c1cccnc1
InChIInChI=1S/C13H17N5/c1-2-12(4-14-3-1)5-15-13-6-16-9-17(7-13)11-18(8-13)10-16/h1-5H,6-11H2/b15-5+
InChIKeyXYTWOKPZUAAXDM-PJQLUOCWSA-N
XLogP0.06
TPSA34.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The IUPAC name of 1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine (CID 3236812) is 1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine.
What is the SMILES notation for 1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The canonical SMILES for 1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine is C(=N/C12CN3CN(CN(C3)C1)C2)\c1cccnc1.
What is the InChIKey of 1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
The InChIKey is XYTWOKPZUAAXDM-PJQLUOCWSA-N. The full InChI is InChI=1S/C13H17N5/c1-2-12(4-14-3-1)5-15-13-6-16-9-17(7-13)11-18(8-13)10-16/h1-5H,6-11H2/b15-5+.
What are the key properties of 1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine?
1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine has a molecular weight of 243.31 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-N-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine is sourced from PubChem (CID 3236812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).