11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

C19H13N5O2 — CID 666762

IUPAC11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILESCc1cccn2c(=O)c3cc(C#N)c(=O)n(Cc4cccnc4)c3nc12
InChIInChI=1S/C19H13N5O2/c1-12-4-3-7-23-16(12)22-17-15(19(23)26)8-14(9-20)18(25)24(17)11-13-5-2-6-21-10-13/h2-8,10H,11H2,1H3
InChIKeyYCWGZOQLMYAVCA-UHFFFAOYSA-N
MW343.35 g/mol
LogP1.63
Rot. Bonds2

About 11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (PubChem CID 666762) has the molecular formula C19H13N5O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is 11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile.

Molecular Properties

Compound Name11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
PubChem CID666762
Molecular FormulaC19H13N5O2
Molecular Weight343.35 g/mol
Exact Mass343.11
IUPAC Name11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILESCc1cccn2c(=O)c3cc(C#N)c(=O)n(Cc4cccnc4)c3nc12
InChIInChI=1S/C19H13N5O2/c1-12-4-3-7-23-16(12)22-17-15(19(23)26)8-14(9-20)18(25)24(17)11-13-5-2-6-21-10-13/h2-8,10H,11H2,1H3
InChIKeyYCWGZOQLMYAVCA-UHFFFAOYSA-N
XLogP1.63
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile 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 11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The IUPAC name of 11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile (CID 666762) is 11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile.
What is the SMILES notation for 11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The canonical SMILES for 11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile is Cc1cccn2c(=O)c3cc(C#N)c(=O)n(Cc4cccnc4)c3nc12.
What is the InChIKey of 11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
The InChIKey is YCWGZOQLMYAVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O2/c1-12-4-3-7-23-16(12)22-17-15(19(23)26)8-14(9-20)18(25)24(17)11-13-5-2-6-21-10-13/h2-8,10H,11H2,1H3.
What are the key properties of 11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile?
11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile has a molecular weight of 343.35 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile is sourced from PubChem (CID 666762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).