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

C22H24N4O — CID 59572328

IUPAC2-(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
SMILESCc1ccc2c(n1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cnncc1O2
InChIInChI=1S/C22H24N4O/c1-13-9-16(22(4,5)6)10-14(2)20(13)26-17-11-23-24-12-19(17)27-18-8-7-15(3)25-21(18)26/h7-12H,1-6H3
InChIKeyBQBRFCXHGUMUKV-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.67
Rot. Bonds1

About 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

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 (PubChem CID 59572328) 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)-5-methyl-9-oxa-2,4,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),4,6,10,12-hexaene.

Molecular Properties

Compound Name2-(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
PubChem CID59572328
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name2-(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
SMILESCc1ccc2c(n1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cnncc1O2
InChIInChI=1S/C22H24N4O/c1-13-9-16(22(4,5)6)10-14(2)20(13)26-17-11-23-24-12-19(17)27-18-8-7-15(3)25-21(18)26/h7-12H,1-6H3
InChIKeyBQBRFCXHGUMUKV-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)-5-methyl-9-oxa-2,4,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),4,6,10,12-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-(3-((1-(Quinolin-2-YL)azetidin-3-YL)oxy)pyridazin-4-YL)piperidin-4-YL)ethanol
CID 58547857
6-Methyl-4-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]quinazoline
CID 127044706
3-(3-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine
CID 176827097
3-(2-fluorophenoxy)-6-(5-isocyano-3-methyl-2-pyridinyl)-7,8-dihydro-5H-1,6-naphthyridine
CID 176827122
[1-[6-(1-Quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-4-yl]methanol
CID 58547702
10-(4-Tert-butyl-2,6-dimethylphenyl)-3-methylpyrido[3,2-b][1,4]benzoxazine
CID 59572220
2-(2,4,6-Trimethylphenyl)-9-oxa-2,4,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59572229
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(n1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cnncc1O2.
What is the InChIKey of 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?
The InChIKey is BQBRFCXHGUMUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-13-9-16(22(4,5)6)10-14(2)20(13)26-17-11-23-24-12-19(17)27-18-8-7-15(3)25-21(18)26/h7-12H,1-6H3.
What are the key properties of 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?
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 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)-5-methyl-9-oxa-2,4,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),4,6,10,12-hexaene is sourced from PubChem (CID 59572328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).