5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C12H18N6O — CID 99110230

IUPAC5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCN(CC)c1nc2nc3c(c(=O)n2[nH]1)CNCC3
InChIInChI=1S/C12H18N6O/c1-3-17(4-2)12-15-11-14-9-5-6-13-7-8(9)10(19)18(11)16-12/h13H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyRHYCJLGXVADOKF-UHFFFAOYSA-N
MW262.32 g/mol
LogP-0.09
Rot. Bonds3

About 5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 99110230) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is 5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID99110230
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCCN(CC)c1nc2nc3c(c(=O)n2[nH]1)CNCC3
InChIInChI=1S/C12H18N6O/c1-3-17(4-2)12-15-11-14-9-5-6-13-7-8(9)10(19)18(11)16-12/h13H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyRHYCJLGXVADOKF-UHFFFAOYSA-N
XLogP-0.09
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 99110230) is 5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CCN(CC)c1nc2nc3c(c(=O)n2[nH]1)CNCC3.
What is the InChIKey of 5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is RHYCJLGXVADOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-3-17(4-2)12-15-11-14-9-5-6-13-7-8(9)10(19)18(11)16-12/h13H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 262.32 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 99110230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).