11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C18H17N5O — CID 66496483

IUPAC11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1ccc(-n2ccc3c(c(C)nc4nc(C)nn43)c2=O)c(C)c1
InChIInChI=1S/C18H17N5O/c1-10-5-6-14(11(2)9-10)22-8-7-15-16(17(22)24)12(3)19-18-20-13(4)21-23(15)18/h5-9H,1-4H3
InChIKeyLJCPBFICNOBREP-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.66
Rot. Bonds1

About 11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66496483) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66496483
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1ccc(-n2ccc3c(c(C)nc4nc(C)nn43)c2=O)c(C)c1
InChIInChI=1S/C18H17N5O/c1-10-5-6-14(11(2)9-10)22-8-7-15-16(17(22)24)12(3)19-18-20-13(4)21-23(15)18/h5-9H,1-4H3
InChIKeyLJCPBFICNOBREP-UHFFFAOYSA-N
XLogP2.66
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496447
11-(3-chloro-2-methylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496410
11-(4-ethoxyphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496415
1-(2,4-dimethylphenyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 82117088
11-[2-(hydroxymethyl)phenyl]-8-methyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496102
11-(2,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56922854
11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496356
11-(3,5-dimethoxyphenyl)-4-methyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501472
1-(2,4-dimethylphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 39348257
1-(2,4-dimethylphenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
CID 4988577
1-(2,4-dimethylphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 82479734
6-(2,4-dimethylphenyl)-1,3-dimethyl-5-(3-methylphenyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 2009447

Frequently Asked Questions

What is the IUPAC name of 11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66496483) is 11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1ccc(-n2ccc3c(c(C)nc4nc(C)nn43)c2=O)c(C)c1.
What is the InChIKey of 11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is LJCPBFICNOBREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-10-5-6-14(11(2)9-10)22-8-7-15-16(17(22)24)12(3)19-18-20-13(4)21-23(15)18/h5-9H,1-4H3.
What are the key properties of 11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 319.37 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66496483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).