12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione

C22H18N4O2 — CID 5059356

IUPAC12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
SMILESCc1ccc(-c2nc3ccccc3n3cc4c(=O)n(C)c(=O)n(C)c4c23)cc1
InChIInChI=1S/C22H18N4O2/c1-13-8-10-14(11-9-13)18-20-19-15(21(27)25(3)22(28)24(19)2)12-26(20)17-7-5-4-6-16(17)23-18/h4-12H,1-3H3
InChIKeyQMODGWYRAPYPLM-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.01
Rot. Bonds1

About 12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione

12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione (PubChem CID 5059356) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione.

Molecular Properties

Compound Name12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
PubChem CID5059356
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione
SMILESCc1ccc(-c2nc3ccccc3n3cc4c(=O)n(C)c(=O)n(C)c4c23)cc1
InChIInChI=1S/C22H18N4O2/c1-13-8-10-14(11-9-13)18-20-19-15(21(27)25(3)22(28)24(19)2)12-26(20)17-7-5-4-6-16(17)23-18/h4-12H,1-3H3
InChIKeyQMODGWYRAPYPLM-UHFFFAOYSA-N
XLogP3.01
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The IUPAC name of 12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione (CID 5059356) is 12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione.
What is the SMILES notation for 12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The canonical SMILES for 12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione is Cc1ccc(-c2nc3ccccc3n3cc4c(=O)n(C)c(=O)n(C)c4c23)cc1.
What is the InChIKey of 12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
The InChIKey is QMODGWYRAPYPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-13-8-10-14(11-9-13)18-20-19-15(21(27)25(3)22(28)24(19)2)12-26(20)17-7-5-4-6-16(17)23-18/h4-12H,1-3H3.
What are the key properties of 12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione?
12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione has a molecular weight of 370.41 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dimethyl-9-(4-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,8,10,16-hexaene-13,15-dione is sourced from PubChem (CID 5059356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).