10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione

C15H14N4O2 — CID 11841207

IUPAC10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione
SMILESO=c1[nH]n2c(=O)c3c([nH]c2c1Cc1cccnc1)CCC3
InChIInChI=1S/C15H14N4O2/c20-14-11(7-9-3-2-6-16-8-9)13-17-12-5-1-4-10(12)15(21)19(13)18-14/h2-3,6,8,17H,1,4-5,7H2,(H,18,20)
InChIKeyVFLNXKKRDWPHPT-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.79
Rot. Bonds2

About 10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione

10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione (PubChem CID 11841207) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione.

Molecular Properties

Compound Name10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione
PubChem CID11841207
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione
SMILESO=c1[nH]n2c(=O)c3c([nH]c2c1Cc1cccnc1)CCC3
InChIInChI=1S/C15H14N4O2/c20-14-11(7-9-3-2-6-16-8-9)13-17-12-5-1-4-10(12)15(21)19(13)18-14/h2-3,6,8,17H,1,4-5,7H2,(H,18,20)
InChIKeyVFLNXKKRDWPHPT-UHFFFAOYSA-N
XLogP0.79
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione?
The IUPAC name of 10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione (CID 11841207) is 10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione.
What is the SMILES notation for 10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione?
The canonical SMILES for 10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione is O=c1[nH]n2c(=O)c3c([nH]c2c1Cc1cccnc1)CCC3.
What is the InChIKey of 10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione?
The InChIKey is VFLNXKKRDWPHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c20-14-11(7-9-3-2-6-16-8-9)13-17-12-5-1-4-10(12)15(21)19(13)18-14/h2-3,6,8,17H,1,4-5,7H2,(H,18,20).
What are the key properties of 10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione?
10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione has a molecular weight of 282.30 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(pyridin-3-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,11-dione is sourced from PubChem (CID 11841207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).