5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

C23H20N6OS — CID 91558792

IUPAC5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESCSc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccc(C)cc5)c-4ncnc32)cc1
InChIInChI=1S/C23H20N6OS/c1-15-3-5-17(6-4-15)12-29-22-20(27-23(29)30)19-21(24-13-25-22)28(14-26-19)11-16-7-9-18(31-2)10-8-16/h3-10,13-14H,11-12H2,1-2H3
InChIKeyOYRAKDQMOICQOA-UHFFFAOYSA-N
MW428.52 g/mol
LogP3.61
Rot. Bonds5

About 5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (PubChem CID 91558792) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
PubChem CID91558792
Molecular FormulaC23H20N6OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESCSc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccc(C)cc5)c-4ncnc32)cc1
InChIInChI=1S/C23H20N6OS/c1-15-3-5-17(6-4-15)12-29-22-20(27-23(29)30)19-21(24-13-25-22)28(14-26-19)11-16-7-9-18(31-2)10-8-16/h3-10,13-14H,11-12H2,1-2H3
InChIKeyOYRAKDQMOICQOA-UHFFFAOYSA-N
XLogP3.61
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one with MolForge

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Related Compounds

5,11-bis[(4-chlorophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 46188047
11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523883
11-benzyl-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523881
5-[(4-chlorophenyl)methyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523930
5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one;(Z)-but-2-ene;ethane
CID 144714854
5-[2-(4-methoxyphenyl)ethyl]-11-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523926
11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 58503332
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
11-[(2-iodophenyl)methyl]-5-[(3-iodophenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 58503338
7-methyl-5,11-bis[[4-(triazol-1-yl)phenyl]methyl]-3,5,9,11,13-pentaza-7-azoniatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 91471829
8-[3,4-bis(hydroxymethylidene)-6-methylcyclohexa-1,5-dien-1-yl]-5,11-bis[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 173481621
1-[9-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762463

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The IUPAC name of 5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (CID 91558792) is 5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is CSc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccc(C)cc5)c-4ncnc32)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The InChIKey is OYRAKDQMOICQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS/c1-15-3-5-17(6-4-15)12-29-22-20(27-23(29)30)19-21(24-13-25-22)28(14-26-19)11-16-7-9-18(31-2)10-8-16/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one has a molecular weight of 428.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-11-[(4-methylsulfanylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is sourced from PubChem (CID 91558792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).