8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C13H14N4O — CID 110167992

IUPAC8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCC(C)Cn1c(=O)c2cncn2c2ncccc21
InChIInChI=1S/C13H14N4O/c1-9(2)7-16-10-4-3-5-15-12(10)17-8-14-6-11(17)13(16)18/h3-6,8-9H,7H2,1-2H3
InChIKeyIXJIXYCAVHVZRW-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.70
Rot. Bonds2

About 8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 110167992) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID110167992
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCC(C)Cn1c(=O)c2cncn2c2ncccc21
InChIInChI=1S/C13H14N4O/c1-9(2)7-16-10-4-3-5-15-12(10)17-8-14-6-11(17)13(16)18/h3-6,8-9H,7H2,1-2H3
InChIKeyIXJIXYCAVHVZRW-UHFFFAOYSA-N
XLogP1.70
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-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 8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 110167992) is 8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is CC(C)Cn1c(=O)c2cncn2c2ncccc21.
What is the InChIKey of 8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is IXJIXYCAVHVZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9(2)7-16-10-4-3-5-15-12(10)17-8-14-6-11(17)13(16)18/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 242.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 110167992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).