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

C18H11N5O2 — CID 666979

IUPAC2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILESN#Cc1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=O
InChIInChI=1S/C18H11N5O2/c19-9-13-8-14-16(21-15-5-1-2-7-22(15)18(14)25)23(17(13)24)11-12-4-3-6-20-10-12/h1-8,10H,11H2
InChIKeyNFMYQEMGKKFYKH-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.32
Rot. Bonds2

About 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

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 666979) has the molecular formula C18H11N5O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 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 Name2,6-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 CID666979
Molecular FormulaC18H11N5O2
Molecular Weight329.32 g/mol
Exact Mass329.09
IUPAC Name2,6-dioxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
SMILESN#Cc1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=O
InChIInChI=1S/C18H11N5O2/c19-9-13-8-14-16(21-15-5-1-2-7-22(15)18(14)25)23(17(13)24)11-12-4-3-6-20-10-12/h1-8,10H,11H2
InChIKeyNFMYQEMGKKFYKH-UHFFFAOYSA-N
XLogP1.32
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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 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 666979) is 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 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 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 N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=O.
What is the InChIKey of 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 NFMYQEMGKKFYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O2/c19-9-13-8-14-16(21-15-5-1-2-7-22(15)18(14)25)23(17(13)24)11-12-4-3-6-20-10-12/h1-8,10H,11H2.
What are the key properties of 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?
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 329.32 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 666979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).