2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

C22H24N4O — CID 59572794

IUPAC2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1ccc2c(n1)Oc1ccnnc1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C22H24N4O/c1-13-11-16(22(4,5)6)12-14(2)19(13)26-17-8-7-15(3)24-21(17)27-18-9-10-23-25-20(18)26/h7-12H,1-6H3
InChIKeyIQQCEQROGXARRZ-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.67
Rot. Bonds1

About 2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene

2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (PubChem CID 59572794) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Name2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
PubChem CID59572794
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
SMILESCc1ccc2c(n1)Oc1ccnnc1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C22H24N4O/c1-13-11-16(22(4,5)6)12-14(2)19(13)26-17-8-7-15(3)24-21(17)27-18-9-10-23-25-20(18)26/h7-12H,1-6H3
InChIKeyIQQCEQROGXARRZ-UHFFFAOYSA-N
XLogP5.67
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene with MolForge

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Related Compounds

6-(4,5-dimethylpyridazin-3-yl)-3-(4-fluorophenoxy)-7,8-dihydro-5H-1,6-naphthyridine
CID 177749800
3-(2-fluorophenoxy)-6-(4-methylpyridazin-3-yl)-7,8-dihydro-5H-1,6-naphthyridine
CID 177749853
3-(2,3-difluorophenoxy)-6-(4-methylpyridazin-3-yl)-7,8-dihydro-5H-1,6-naphthyridine
CID 177749855
3-(2,5-difluorophenoxy)-6-(4-methylpyridazin-3-yl)-7,8-dihydro-5H-1,6-naphthyridine
CID 177749861
3-(2,4-difluorophenoxy)-6-(4-methylpyridazin-3-yl)-7,8-dihydro-5H-1,6-naphthyridine
CID 177749875
2-(4-Tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-2,4,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59572237
2-(2,4,6-Trimethylphenyl)-9-oxa-2,4,6,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene
CID 59572244
9-(4-Tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),4,6,10,12-hexaene
CID 59572307
2-(4-Tert-butyl-2,6-dimethylphenyl)-5-methyl-9-oxa-2,4,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),4,6,10,12-hexaene
CID 59572328
9-(4-Tert-butyl-2,6-dimethylphenyl)-6-methyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59572359
9-(2,4,6-Trimethylphenyl)-2-oxa-4,9,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),4,6,10,12-hexaene
CID 59572371
9-(4-Tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene
CID 59572380

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene (CID 59572794) is 2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene.
What is the SMILES notation for 2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The canonical SMILES for 2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is Cc1ccc2c(n1)Oc1ccnnc1N2c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
The InChIKey is IQQCEQROGXARRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-13-11-16(22(4,5)6)12-14(2)19(13)26-17-8-7-15(3)24-21(17)27-18-9-10-23-25-20(18)26/h7-12H,1-6H3.
What are the key properties of 2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene?
2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene has a molecular weight of 360.46 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2,6-dimethylphenyl)-12-methyl-9-oxa-2,4,5,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 59572794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).