4,8-dimethyl-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C15H17N5O2 — CID 56923127

IUPAC4,8-dimethyl-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2nc(C)c3c(=O)n(CC4CCCO4)ccc3n2n1
InChIInChI=1S/C15H17N5O2/c1-9-13-12(20-15(16-9)17-10(2)18-20)5-6-19(14(13)21)8-11-4-3-7-22-11/h5-6,11H,3-4,7-8H2,1-2H3
InChIKeyCUGIVTAMYLWPNB-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.24
Rot. Bonds2

About 4,8-dimethyl-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4,8-dimethyl-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 56923127) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4,8-dimethyl-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4,8-dimethyl-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID56923127
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name4,8-dimethyl-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2nc(C)c3c(=O)n(CC4CCCO4)ccc3n2n1
InChIInChI=1S/C15H17N5O2/c1-9-13-12(20-15(16-9)17-10(2)18-20)5-6-19(14(13)21)8-11-4-3-7-22-11/h5-6,11H,3-4,7-8H2,1-2H3
InChIKeyCUGIVTAMYLWPNB-UHFFFAOYSA-N
XLogP1.24
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,8-dimethyl-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-11-(oxolan-2-ylmethyl)-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 4,8-dimethyl-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 56923127) is 4,8-dimethyl-11-(oxolan-2-ylmethyl)-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 4,8-dimethyl-11-(oxolan-2-ylmethyl)-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 4,8-dimethyl-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nc2nc(C)c3c(=O)n(CC4CCCO4)ccc3n2n1.
What is the InChIKey of 4,8-dimethyl-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is CUGIVTAMYLWPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-9-13-12(20-15(16-9)17-10(2)18-20)5-6-19(14(13)21)8-11-4-3-7-22-11/h5-6,11H,3-4,7-8H2,1-2H3.
What are the key properties of 4,8-dimethyl-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4,8-dimethyl-11-(oxolan-2-ylmethyl)-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 299.33 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-11-(oxolan-2-ylmethyl)-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 56923127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).