6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one

C12H16N4O — CID 161192615

IUPAC6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one
SMILESCC(C)C1=NCc2c1nc1n(c2=O)CCNC1
InChIInChI=1S/C12H16N4O/c1-7(2)10-11-8(5-14-10)12(17)16-4-3-13-6-9(16)15-11/h7,13H,3-6H2,1-2H3
InChIKeyUTXSGNBSPXNPIY-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.31
Rot. Bonds1

About 6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one

6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one (PubChem CID 161192615) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one
PubChem CID161192615
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one
SMILESCC(C)C1=NCc2c1nc1n(c2=O)CCNC1
InChIInChI=1S/C12H16N4O/c1-7(2)10-11-8(5-14-10)12(17)16-4-3-13-6-9(16)15-11/h7,13H,3-6H2,1-2H3
InChIKeyUTXSGNBSPXNPIY-UHFFFAOYSA-N
XLogP0.31
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one?
The IUPAC name of 6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one (CID 161192615) is 6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one.
What is the SMILES notation for 6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one?
The canonical SMILES for 6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one is CC(C)C1=NCc2c1nc1n(c2=O)CCNC1.
What is the InChIKey of 6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one?
The InChIKey is UTXSGNBSPXNPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-7(2)10-11-8(5-14-10)12(17)16-4-3-13-6-9(16)15-11/h7,13H,3-6H2,1-2H3.
What are the key properties of 6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one?
6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one has a molecular weight of 232.29 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-1,5,8,11-tetrazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-2-one is sourced from PubChem (CID 161192615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).