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

C22H24N4O — CID 59572307

IUPAC9-(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
SMILESCc1cnc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cnncc1O2
InChIInChI=1S/C22H24N4O/c1-13-7-17-21(23-10-13)27-19-12-25-24-11-18(19)26(17)20-14(2)8-16(9-15(20)3)22(4,5)6/h7-12H,1-6H3
InChIKeyWTGXPFWTWHGGAZ-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.67
Rot. Bonds1

About 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

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 (PubChem CID 59572307) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID59572307
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name9-(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
SMILESCc1cnc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cnncc1O2
InChIInChI=1S/C22H24N4O/c1-13-7-17-21(23-10-13)27-19-12-25-24-11-18(19)26(17)20-14(2)8-16(9-15(20)3)22(4,5)6/h7-12H,1-6H3
InChIKeyWTGXPFWTWHGGAZ-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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc2c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cnncc1O2.
What is the InChIKey of 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?
The InChIKey is WTGXPFWTWHGGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-13-7-17-21(23-10-13)27-19-12-25-24-11-18(19)26(17)20-14(2)8-16(9-15(20)3)22(4,5)6/h7-12H,1-6H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 59572307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).