18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene

C28H28N2O — CID 59572689

IUPAC18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2cccnc2Oc2cc(C)c3ccccc3c21
InChIInChI=1S/C28H28N2O/c1-17-16-24-26(22-11-8-7-10-21(17)22)30(23-12-9-13-29-27(23)31-24)25-18(2)14-20(15-19(25)3)28(4,5)6/h7-16H,1-6H3
InChIKeyPYZLAQKAZNPSCN-UHFFFAOYSA-N
MW408.55 g/mol
LogP8.03
Rot. Bonds1

About 18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene

18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 59572689) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is 18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

Compound Name18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene
PubChem CID59572689
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2cccnc2Oc2cc(C)c3ccccc3c21
InChIInChI=1S/C28H28N2O/c1-17-16-24-26(22-11-8-7-10-21(17)22)30(23-12-9-13-29-27(23)31-24)25-18(2)14-20(15-19(25)3)28(4,5)6/h7-16H,1-6H3
InChIKeyPYZLAQKAZNPSCN-UHFFFAOYSA-N
XLogP8.03
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The IUPAC name of 18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 59572689) is 18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene.
What is the SMILES notation for 18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The canonical SMILES for 18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene is Cc1cc(C(C)(C)C)cc(C)c1N1c2cccnc2Oc2cc(C)c3ccccc3c21.
What is the InChIKey of 18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The InChIKey is PYZLAQKAZNPSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O/c1-17-16-24-26(22-11-8-7-10-21(17)22)30(23-12-9-13-29-27(23)31-24)25-18(2)14-20(15-19(25)3)28(4,5)6/h7-16H,1-6H3.
What are the key properties of 18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene?
18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 408.55 g/mol, XLogP of 8.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-tert-butyl-2,6-dimethylphenyl)-8-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 59572689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).