3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene

C14H16N6 — CID 12761316

IUPAC3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene
SMILESCC1=NC2=NC(N3CCCCC3)=NC3=CC=CC(=N1)N32
InChIInChI=1S/C14H16N6/c1-10-15-11-6-5-7-12-17-13(18-14(16-10)20(11)12)19-8-3-2-4-9-19/h5-7H,2-4,8-9H2,1H3
InChIKeyUAUSWGIWSLQMJB-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.74
Rot. Bonds

About 3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene

3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene (PubChem CID 12761316) has the molecular formula C14H16N6 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene.

Molecular Properties

Compound Name3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene
PubChem CID12761316
Molecular FormulaC14H16N6
Molecular Weight268.32 g/mol
Exact Mass268.14
IUPAC Name3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene
SMILESCC1=NC2=NC(N3CCCCC3)=NC3=CC=CC(=N1)N32
InChIInChI=1S/C14H16N6/c1-10-15-11-6-5-7-12-17-13(18-14(16-10)20(11)12)19-8-3-2-4-9-19/h5-7H,2-4,8-9H2,1H3
InChIKeyUAUSWGIWSLQMJB-UHFFFAOYSA-N
XLogP1.74
TPSA55.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene?
The IUPAC name of 3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene (CID 12761316) is 3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene.
What is the SMILES notation for 3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene?
The canonical SMILES for 3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene is CC1=NC2=NC(N3CCCCC3)=NC3=CC=CC(=N1)N32.
What is the InChIKey of 3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene?
The InChIKey is UAUSWGIWSLQMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6/c1-10-15-11-6-5-7-12-17-13(18-14(16-10)20(11)12)19-8-3-2-4-9-19/h5-7H,2-4,8-9H2,1H3.
What are the key properties of 3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene?
3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene has a molecular weight of 268.32 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-piperidin-1-yl-2,4,6,8,13-pentazatricyclo[7.3.1.05,13]trideca-1,3,5,7,9,11-hexaene is sourced from PubChem (CID 12761316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).