5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one

C21H16N6O — CID 43864841

IUPAC5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
SMILESCc1nc2nc3ccn(Cc4cccnc4)c(=O)c3c(-c3ccccc3)n2n1
InChIInChI=1S/C21H16N6O/c1-14-23-21-24-17-9-11-26(13-15-6-5-10-22-12-15)20(28)18(17)19(27(21)25-14)16-7-3-2-4-8-16/h2-12H,13H2,1H3
InChIKeyLFGLALQIRAJZLY-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.86
Rot. Bonds3

About 5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one

5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one (PubChem CID 43864841) has the molecular formula C21H16N6O and a molecular weight of 368.40 g/mol. Its IUPAC name is 5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one.

Molecular Properties

Compound Name5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
PubChem CID43864841
Molecular FormulaC21H16N6O
Molecular Weight368.40 g/mol
Exact Mass368.14
IUPAC Name5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
SMILESCc1nc2nc3ccn(Cc4cccnc4)c(=O)c3c(-c3ccccc3)n2n1
InChIInChI=1S/C21H16N6O/c1-14-23-21-24-17-9-11-26(13-15-6-5-10-22-12-15)20(28)18(17)19(27(21)25-14)16-7-3-2-4-8-16/h2-12H,13H2,1H3
InChIKeyLFGLALQIRAJZLY-UHFFFAOYSA-N
XLogP2.86
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one with MolForge

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Related Compounds

11-[2-(4-methoxyphenyl)ethyl]-5-methyl-8-phenyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 43864842
5-methyl-11-(2-morpholin-4-ylethyl)-8-phenyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one
CID 43864843
1,3-dimethyl-5-phenyl-6-(pyridin-3-ylmethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 664231
4-ethyl-11-(pyridin-3-ylmethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66505496
5-bromo-6-methyl-3-(pyridin-3-ylmethyl)pyrimidin-4-one
CID 66308769
4-methylsulfanyl-11-(pyridin-3-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 16653544
2-methyl-5-oxo-N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethyl)-1,6-naphthyridine-3-carboxamide
CID 169248748
4-ethyl-5-phenyl-11-(pyridin-3-ylmethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496595
2-methyl-3-(4-methylpiperidine-1-carbonyl)-6-(pyridin-3-ylmethyl)-1,6-naphthyridin-5-one
CID 20946776
4-phenyl-2-(pyridin-3-ylmethyl)phthalazin-1-one
CID 166185401
2-ethyl-3-hydroxy-1-(pyridin-3-ylmethyl)pyridin-4-one
CID 45095780
[5-[(3-ethoxycarbonyl-2-methyl-5-oxo-1,6-naphthyridin-6-yl)methyl]-3-pyridinyl]methyl 2-methyl-5-oxo-6-(pyridin-3-ylmethyl)-1,6-naphthyridine-3-carboxylate
CID 169248834

Frequently Asked Questions

What is the IUPAC name of 5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The IUPAC name of 5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one (CID 43864841) is 5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one.
What is the SMILES notation for 5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The canonical SMILES for 5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one is Cc1nc2nc3ccn(Cc4cccnc4)c(=O)c3c(-c3ccccc3)n2n1.
What is the InChIKey of 5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
The InChIKey is LFGLALQIRAJZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O/c1-14-23-21-24-17-9-11-26(13-15-6-5-10-22-12-15)20(28)18(17)19(27(21)25-14)16-7-3-2-4-8-16/h2-12H,13H2,1H3.
What are the key properties of 5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one?
5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one has a molecular weight of 368.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-8-phenyl-11-(pyridin-3-ylmethyl)-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1,3,5,8,12-pentaen-10-one is sourced from PubChem (CID 43864841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).