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

C23H22N4O — CID 123860500

IUPAC6-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
SMILESCC1CCC2Cn3c(nc4cc(C#Cc5ccccn5)ccc4c3=O)CN2C1
InChIInChI=1S/C23H22N4O/c1-16-5-9-19-14-27-22(15-26(19)13-16)25-21-12-17(7-10-20(21)23(27)28)6-8-18-4-2-3-11-24-18/h2-4,7,10-12,16,19H,5,9,13-15H2,1H3
InChIKeyIZHJKKUMBHPFFQ-UHFFFAOYSA-N
MW370.46 g/mol
LogP2.81
Rot. Bonds

About 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

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 (PubChem CID 123860500) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID123860500
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name6-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
SMILESCC1CCC2Cn3c(nc4cc(C#Cc5ccccn5)ccc4c3=O)CN2C1
InChIInChI=1S/C23H22N4O/c1-16-5-9-19-14-27-22(15-26(19)13-16)25-21-12-17(7-10-20(21)23(27)28)6-8-18-4-2-3-11-24-18/h2-4,7,10-12,16,19H,5,9,13-15H2,1H3
InChIKeyIZHJKKUMBHPFFQ-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

8-hydroxy-3-(2-pyridin-2-ylethynyl)-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
CID 58574163
9-oxo-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-2-carbonitrile
CID 71112608
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
6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 58574855
2-(2-methoxyethyl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 71112615
10-methyl-3-(2-pyridin-2-ylethynyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 159666709
8-cyclopropyl-8-methyl-3-(2-pyridin-2-ylethynyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 90249508
2-(2-hydroxypropan-2-yl)-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one;2-isocyano-6-(2-pyridin-2-ylethynyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 162124304
14-[2-(3-fluorophenyl)ethynyl]-1,8,11-triazatetracyclo[8.8.0.03,8.012,17]octadeca-10,12(17),13,15-tetraen-18-one
CID 58574331
1',1'-difluoro-3-(2-pyridin-2-ylethynyl)spiro[7,9-dihydro-6H-pyrido[2,1-b]quinazoline-8,2'-cyclopropane]-11-one
CID 71488669
(8S)-8-methoxy-8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,9,10-tetrahydroazepino[2,1-b]quinazolin-12-one
CID 67260801
(8S)-8-cyclopropyl-3-(2-pyridin-2-ylethynyl)-8-(trifluoromethyl)-7,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 90250241

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC2Cn3c(nc4cc(C#Cc5ccccn5)ccc4c3=O)CN2C1.
What is the InChIKey of 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?
The InChIKey is IZHJKKUMBHPFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-16-5-9-19-14-27-22(15-26(19)13-16)25-21-12-17(7-10-20(21)23(27)28)6-8-18-4-2-3-11-24-18/h2-4,7,10-12,16,19H,5,9,13-15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 370.46 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123860500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).