pyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone

C13H16N4O — CID 762630

IUPACpyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone
SMILESO=C(c1ccncc1)C12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C13H16N4O/c18-12(11-1-3-14-4-2-11)13-5-15-8-16(6-13)10-17(7-13)9-15/h1-4H,5-10H2
InChIKeyNTZKQWOJFPDJLD-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.07
Rot. Bonds2

About pyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone

pyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone (PubChem CID 762630) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is pyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone.

Molecular Properties

Compound Namepyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone
PubChem CID762630
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Namepyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone
SMILESO=C(c1ccncc1)C12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C13H16N4O/c18-12(11-1-3-14-4-2-11)13-5-15-8-16(6-13)10-17(7-13)9-15/h1-4H,5-10H2
InChIKeyNTZKQWOJFPDJLD-UHFFFAOYSA-N
XLogP0.07
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone?
The IUPAC name of pyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone (CID 762630) is pyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone.
What is the SMILES notation for pyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone?
The canonical SMILES for pyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone is O=C(c1ccncc1)C12CN3CN(CN(C3)C1)C2.
What is the InChIKey of pyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone?
The InChIKey is NTZKQWOJFPDJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c18-12(11-1-3-14-4-2-11)13-5-15-8-16(6-13)10-17(7-13)9-15/h1-4H,5-10H2.
What are the key properties of pyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone?
pyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone has a molecular weight of 244.30 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanone is sourced from PubChem (CID 762630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).