2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate

C16H16N6O2 — CID 12671261

IUPAC2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate
SMILESCc1nc2ncnn2c2c1CCN2CCOC(=O)c1cccnc1
InChIInChI=1S/C16H16N6O2/c1-11-13-4-6-21(14(13)22-16(20-11)18-10-19-22)7-8-24-15(23)12-3-2-5-17-9-12/h2-3,5,9-10H,4,6-8H2,1H3
InChIKeyXIAIYUKGIRBFMI-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.05
Rot. Bonds4

About 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate

2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate (PubChem CID 12671261) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate
PubChem CID12671261
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate
SMILESCc1nc2ncnn2c2c1CCN2CCOC(=O)c1cccnc1
InChIInChI=1S/C16H16N6O2/c1-11-13-4-6-21(14(13)22-16(20-11)18-10-19-22)7-8-24-15(23)12-3-2-5-17-9-12/h2-3,5,9-10H,4,6-8H2,1H3
InChIKeyXIAIYUKGIRBFMI-UHFFFAOYSA-N
XLogP1.05
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate 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 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate?
The IUPAC name of 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate (CID 12671261) is 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate.
What is the SMILES notation for 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate?
The canonical SMILES for 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate is Cc1nc2ncnn2c2c1CCN2CCOC(=O)c1cccnc1.
What is the InChIKey of 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate?
The InChIKey is XIAIYUKGIRBFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-11-13-4-6-21(14(13)22-16(20-11)18-10-19-22)7-8-24-15(23)12-3-2-5-17-9-12/h2-3,5,9-10H,4,6-8H2,1H3.
What are the key properties of 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate?
2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate has a molecular weight of 324.34 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)ethyl pyridine-3-carboxylate is sourced from PubChem (CID 12671261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).