(13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one

C20H18N4O — CID 123892205

IUPAC(13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one
SMILESC[C@@H]1CCN2Cc3ncc(C#Cc4ccccn4)cc3N=C2C(=O)C1
InChIInChI=1S/C20H18N4O/c1-14-7-9-24-13-18-17(23-20(24)19(25)10-14)11-15(12-22-18)5-6-16-4-2-3-8-21-16/h2-4,8,11-12,14H,7,9-10,13H2,1H3/t14-/m1/s1
InChIKeyVCVXWCXRIMONLB-CQSZACIVSA-N
MW330.39 g/mol
LogP2.72
Rot. Bonds

About (13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one

(13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one (PubChem CID 123892205) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is (13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one.

Molecular Properties

Compound Name(13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one
PubChem CID123892205
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name(13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one
SMILESC[C@@H]1CCN2Cc3ncc(C#Cc4ccccn4)cc3N=C2C(=O)C1
InChIInChI=1S/C20H18N4O/c1-14-7-9-24-13-18-17(23-20(24)19(25)10-14)11-15(12-22-18)5-6-16-4-2-3-8-21-16/h2-4,8,11-12,14H,7,9-10,13H2,1H3/t14-/m1/s1
InChIKeyVCVXWCXRIMONLB-CQSZACIVSA-N
XLogP2.72
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 123712483
7-methyl-3-(2-pyridin-2-ylethynyl)-7,8-dihydro-6H-pyrrolo[2,1-g][1,7]naphthyridin-10-one
CID 134237914
13-methyl-5-(2-pyridin-2-ylethynyl)-2,8-diazatricyclo[8.5.0.03,8]pentadeca-1(10),2,4,6-tetraen-9-one
CID 53252018
6-(2-pyridin-2-ylethynyl)-12-(trifluoromethyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
CID 71112717
5-(2-fluoropropan-2-yl)-12-(2-pyridin-2-ylethynyl)-2,7,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,10,12-tetraen-8-one
CID 134237901
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
8,8-dimethyl-3-[2-(3-methylphenyl)ethynyl]-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one;methane;7-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
CID 161270914
6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-2-one
CID 58574559
6-methyl-14-(2-pyridin-2-ylethynyl)-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one
CID 123860500
10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 159666709
13-methyl-6-(2-pyridin-2-ylethynyl)-13-(trifluoromethyl)-1,4,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9-tetraen-2-one
CID 134243580
(4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one
CID 70957308

Frequently Asked Questions

What is the IUPAC name of (13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one?
The IUPAC name of (13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one (CID 123892205) is (13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one.
What is the SMILES notation for (13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one?
The canonical SMILES for (13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one is C[C@@H]1CCN2Cc3ncc(C#Cc4ccccn4)cc3N=C2C(=O)C1.
What is the InChIKey of (13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one?
The InChIKey is VCVXWCXRIMONLB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18N4O/c1-14-7-9-24-13-18-17(23-20(24)19(25)10-14)11-15(12-22-18)5-6-16-4-2-3-8-21-16/h2-4,8,11-12,14H,7,9-10,13H2,1H3/t14-/m1/s1.
What are the key properties of (13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one?
(13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one has a molecular weight of 330.39 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-methyl-6-(2-pyridin-2-ylethynyl)-1,4,9-triazatricyclo[8.5.0.03,8]pentadeca-3(8),4,6,9-tetraen-11-one is sourced from PubChem (CID 123892205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).