4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C10H9N5O — CID 16653521

IUPAC4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncc3c(=O)n(C)ccc3n2n1
InChIInChI=1S/C10H9N5O/c1-6-12-10-11-5-7-8(15(10)13-6)3-4-14(2)9(7)16/h3-5H,1-2H3
InChIKeyPOOYERDIWNBEFN-UHFFFAOYSA-N
MW215.22 g/mol
LogP0.28
Rot. Bonds

About 4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16653521) has the molecular formula C10H9N5O and a molecular weight of 215.22 g/mol. Its IUPAC name is 4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16653521
Molecular FormulaC10H9N5O
Molecular Weight215.22 g/mol
Exact Mass215.08
IUPAC Name4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2ncc3c(=O)n(C)ccc3n2n1
InChIInChI=1S/C10H9N5O/c1-6-12-10-11-5-7-8(15(10)13-6)3-4-14(2)9(7)16/h3-5H,1-2H3
InChIKeyPOOYERDIWNBEFN-UHFFFAOYSA-N
XLogP0.28
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16653521) is 4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nc2ncc3c(=O)n(C)ccc3n2n1.
What is the InChIKey of 4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is POOYERDIWNBEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O/c1-6-12-10-11-5-7-8(15(10)13-6)3-4-14(2)9(7)16/h3-5H,1-2H3.
What are the key properties of 4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 215.22 g/mol, XLogP of 0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 16653521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).