8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile

C21H14N4O2 — CID 23931103

IUPAC8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile
SMILESCc1cccc(N2C(=O)c3c(C#N)c4n(C)c5ccccc5n4c3C2=O)c1
InChIInChI=1S/C21H14N4O2/c1-12-6-5-7-13(10-12)24-20(26)17-14(11-22)19-23(2)15-8-3-4-9-16(15)25(19)18(17)21(24)27/h3-10H,1-2H3
InChIKeyALMHLEXWAZUMLJ-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.41
Rot. Bonds1

About 8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile

8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile (PubChem CID 23931103) has the molecular formula C21H14N4O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile.

Molecular Properties

Compound Name8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile
PubChem CID23931103
Molecular FormulaC21H14N4O2
Molecular Weight354.37 g/mol
Exact Mass354.11
IUPAC Name8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile
SMILESCc1cccc(N2C(=O)c3c(C#N)c4n(C)c5ccccc5n4c3C2=O)c1
InChIInChI=1S/C21H14N4O2/c1-12-6-5-7-13(10-12)24-20(26)17-14(11-22)19-23(2)15-8-3-4-9-16(15)25(19)18(17)21(24)27/h3-10H,1-2H3
InChIKeyALMHLEXWAZUMLJ-UHFFFAOYSA-N
XLogP3.41
TPSA70.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile?
The IUPAC name of 8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile (CID 23931103) is 8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile.
What is the SMILES notation for 8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile?
The canonical SMILES for 8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile is Cc1cccc(N2C(=O)c3c(C#N)c4n(C)c5ccccc5n4c3C2=O)c1.
What is the InChIKey of 8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile?
The InChIKey is ALMHLEXWAZUMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2/c1-12-6-5-7-13(10-12)24-20(26)17-14(11-22)19-23(2)15-8-3-4-9-16(15)25(19)18(17)21(24)27/h3-10H,1-2H3.
What are the key properties of 8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile?
8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile has a molecular weight of 354.37 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-13-(3-methylphenyl)-12,14-dioxo-1,8,13-triazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,11(15)-pentaene-10-carbonitrile is sourced from PubChem (CID 23931103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).