3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one

C8H7N5O — CID 89161257

IUPAC3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one
SMILESO=C1CNc2c[nH]c3ncnc(c23)N1
InChIInChI=1S/C8H7N5O/c14-5-2-9-4-1-10-7-6(4)8(13-5)12-3-11-7/h1,3,9H,2H2,(H2,10,11,12,13,14)
InChIKeyVOWQILHICTVEKA-UHFFFAOYSA-N
MW189.18 g/mol
LogP0.32
Rot. Bonds

About 3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one

3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one (PubChem CID 89161257) has the molecular formula C8H7N5O and a molecular weight of 189.18 g/mol. Its IUPAC name is 3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one.

Molecular Properties

Compound Name3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one
PubChem CID89161257
Molecular FormulaC8H7N5O
Molecular Weight189.18 g/mol
Exact Mass189.07
IUPAC Name3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one
SMILESO=C1CNc2c[nH]c3ncnc(c23)N1
InChIInChI=1S/C8H7N5O/c14-5-2-9-4-1-10-7-6(4)8(13-5)12-3-11-7/h1,3,9H,2H2,(H2,10,11,12,13,14)
InChIKeyVOWQILHICTVEKA-UHFFFAOYSA-N
XLogP0.32
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-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 3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one?
The IUPAC name of 3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one (CID 89161257) is 3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one.
What is the SMILES notation for 3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one?
The canonical SMILES for 3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one is O=C1CNc2c[nH]c3ncnc(c23)N1.
What is the InChIKey of 3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one?
The InChIKey is VOWQILHICTVEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O/c14-5-2-9-4-1-10-7-6(4)8(13-5)12-3-11-7/h1,3,9H,2H2,(H2,10,11,12,13,14).
What are the key properties of 3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one?
3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one has a molecular weight of 189.18 g/mol, XLogP of 0.32, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-10-one is sourced from PubChem (CID 89161257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).