16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one

C23H22N4O — CID 58574204

IUPAC16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one
SMILESO=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCN1CCCCC1C2
InChIInChI=1S/C23H22N4O/c28-23-20-10-8-17(7-9-18-5-1-3-11-24-18)15-21(20)25-22-16-19-6-2-4-12-26(19)13-14-27(22)23/h1,3,5,8,10-11,15,19H,2,4,6,12-14,16H2
InChIKeyKSPCBOFHJCPNKR-UHFFFAOYSA-N
MW370.46 g/mol
LogP2.60
Rot. Bonds

About 16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one

16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one (PubChem CID 58574204) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one.

Molecular Properties

Compound Name16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one
PubChem CID58574204
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one
SMILESO=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCN1CCCCC1C2
InChIInChI=1S/C23H22N4O/c28-23-20-10-8-17(7-9-18-5-1-3-11-24-18)15-21(20)25-22-16-19-6-2-4-12-26(19)13-14-27(22)23/h1,3,5,8,10-11,15,19H,2,4,6,12-14,16H2
InChIKeyKSPCBOFHJCPNKR-UHFFFAOYSA-N
XLogP2.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-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 16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one?
The IUPAC name of 16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one (CID 58574204) is 16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one.
What is the SMILES notation for 16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one?
The canonical SMILES for 16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one is O=c1c2ccc(C#Cc3ccccn3)cc2nc2n1CCN1CCCCC1C2.
What is the InChIKey of 16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one?
The InChIKey is KSPCBOFHJCPNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c28-23-20-10-8-17(7-9-18-5-1-3-11-24-18)15-21(20)25-22-16-19-6-2-4-12-26(19)13-14-27(22)23/h1,3,5,8,10-11,15,19H,2,4,6,12-14,16H2.
What are the key properties of 16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one?
16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one has a molecular weight of 370.46 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one is sourced from PubChem (CID 58574204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).