5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one

C21H18N4O — CID 76834882

IUPAC5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one
SMILESO=c1c2c(nc3cc(C#Cc4ccccn4)ccn13)CC1CCCN1C2
InChIInChI=1S/C21H18N4O/c26-21-18-14-24-10-3-5-17(24)13-19(18)23-20-12-15(8-11-25(20)21)6-7-16-4-1-2-9-22-16/h1-2,4,8-9,11-12,17H,3,5,10,13-14H2
InChIKeyLPLQMNPOYSVRBJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.01
Rot. Bonds

About 5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one

5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 76834882) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

Compound Name5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one
PubChem CID76834882
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one
SMILESO=c1c2c(nc3cc(C#Cc4ccccn4)ccn13)CC1CCCN1C2
InChIInChI=1S/C21H18N4O/c26-21-18-14-24-10-3-5-17(24)13-19(18)23-20-12-15(8-11-25(20)21)6-7-16-4-1-2-9-22-16/h1-2,4,8-9,11-12,17H,3,5,10,13-14H2
InChIKeyLPLQMNPOYSVRBJ-UHFFFAOYSA-N
XLogP2.01
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one?
The IUPAC name of 5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one (CID 76834882) is 5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one.
What is the SMILES notation for 5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one?
The canonical SMILES for 5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one is O=c1c2c(nc3cc(C#Cc4ccccn4)ccn13)CC1CCCN1C2.
What is the InChIKey of 5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one?
The InChIKey is LPLQMNPOYSVRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c26-21-18-14-24-10-3-5-17(24)13-19(18)23-20-12-15(8-11-25(20)21)6-7-16-4-1-2-9-22-16/h1-2,4,8-9,11-12,17H,3,5,10,13-14H2.
What are the key properties of 5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one?
5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 342.40 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyridin-2-ylethynyl)-2,8,12-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 76834882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).